Molecule card · MolClass #155794

CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C.O=C(O)c1ccccc1O

CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C.O=C(O)c1ccccc1O: 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: 155794
InChIKey: HZOTZTANVBDFOF-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C=1C=CC=CC1O.O=C(OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C)NC
Standard InChI: InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)
Stored Murcko scaffold: c1ccccc1.c1ccc2c(c1)NC3NCCC23

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 · 2026-11-01
Hydrogen bond donors: 3; CDK 2.12 · 2026-11-01
Rotatable bonds: 4; CDK 2.12 · 2026-11-01
Topological polar surface area: 102.34 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 413.468 g/mol; CDK 2.12 · 2026-11-01
XLogP: 3.528; CDK 2.12 · 2026-11-01

Saved model predictions

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

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 64.0%
Applicability domain: In domain
Scaffold similarity: 69.4%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.6%
Applicability domain: In domain
Scaffold similarity: 67.1%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: In domain
Scaffold similarity: 60.7%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 69.0%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 74.4%
Applicability domain: In domain
Scaffold similarity: 51.2%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.3%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.8%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 84.0%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 88.0%
Applicability domain: In domain
Scaffold similarity: 60.3%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-11-02

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

Ensemble · model #2 · build #244

app-

Model confidence: 72.1%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.3%
Applicability domain: In domain
Scaffold similarity: 64.1%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 78.9%
Applicability domain: In domain
Scaffold similarity: 59.3%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 50.3%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-11-01

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: 64.6%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 91.1%
Applicability domain: In domain
Scaffold similarity: 65.8%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.