Molecule card · MolClass #153707

Cl.NCC1OC(Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2

Cl.NCC1OC(Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2: 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: 153707
InChIKey: BWHPNJVKFAPVOG-UHFFFAOYSA-N
Canonical SMILES: Cl.OC1=CC=C2C(=C1O)CC(OC2CN)C34CC5CC(CC(C5)C3)C4
Standard InChI: InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H
Stored Murcko scaffold: O1Cc2ccccc2CC1C34CC5CC(CC(C5)C3)C4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-31
Rotatable bonds: 2; CDK 2.12 · 2026-10-31
Topological polar surface area: 75.71 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 365.895 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.485; CDK 2.12 · 2026-10-31

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: 94.0%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 84.2%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.4%
Applicability domain: In domain
Scaffold similarity: 72.8%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.2%
Applicability domain: In domain
Scaffold similarity: 80.6%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 64.2%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 68.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 76.9%
Applicability domain: In domain
Scaffold similarity: 50.4%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-10-31

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: 51.5%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 72.7%
Applicability domain: In domain
Scaffold similarity: 53.2%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-10-31

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: 58.6%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.8%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 76.0%
Applicability domain: In domain
Scaffold similarity: 68.3%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 61.5%
Applicability domain: In domain
Scaffold similarity: 71.1%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.3%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app-

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 55.3%
Applicability domain: In domain
Scaffold similarity: 63.3%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.