Molecule card · MolClass #151585

Cc1cc(nc2ccc(NC(=O)C3CC3)cc12)N1CCN(CC1)c1ncccn1

Cc1cc(nc2ccc(NC(=O)C3CC3)cc12)N1CCN(CC1)c1ncccn1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 151585
InChIKey: OOOGELCGKSYAST-UHFFFAOYSA-N
Canonical SMILES: O=C(NC=1C=CC=2N=C(C=C(C2C1)C)N3CCN(C4=NC=CC=N4)CC3)C5CC5
Standard InChI: InChI=1S/C22H24N6O/c1-15-13-20(27-9-11-28(12-10-27)22-23-7-2-8-24-22)26-19-6-5-17(14-18(15)19)25-21(29)16-3-4-16/h2,5-8,13-14,16H,3-4,9-12H2,1H3,(H,25,29)
Stored Murcko scaffold: n1cccnc1N2CCN(c3nc4ccc(cc4cc3)N[CH]C5CC5)CC2

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 5; CDK 2.12 · 2026-10-29
Topological polar surface area: 74.25 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 388.466 g/mol; CDK 2.12 · 2026-10-29
XLogP: 3.445; CDK 2.12 · 2026-10-29

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 89.2%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 74.9%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 75.2%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 53.1%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 60.9%
Applicability domain: Outside domain
Scaffold similarity: 45.6%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.5%

Recorded 2026-10-29

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 90.2%
Applicability domain: In domain
Scaffold similarity: 56.7%

Recorded 2026-10-29

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: In domain
Scaffold similarity: 52.9%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-10-29

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 51.9%
Applicability domain: In domain
Scaffold similarity: 61.0%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 62.4%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 51.0%
Applicability domain: In domain
Scaffold similarity: 50.4%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 58.7%
Applicability domain: In domain
Scaffold similarity: 50.4%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 97.9%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-29

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 94.0%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-10-29

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-29

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 73.3%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.