Molecule card · MolClass #23679
ZINC20687658
ZINC20687658: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ZINC20687658Metabolite Likeness · compound_name
- MolClass ID
- 23679
- InChIKey
- YLMHZNJUQYQQJI-RKVPGOIHSA-N
- Canonical SMILES
- Cc2ccc(C)c3C1C=CCC1C(Nc23)c4c(C)ccs4
- Standard InChI
- InChI=1S/C19H21NS/c1-11-7-8-12(2)17-16(11)14-5-4-6-15(14)18(20-17)19-13(3)9-10-21-19/h4-5,7-10,14-15,18,20H,6H2,1-3H3/t14-,15-,18+/m1/s1
- Stored Murcko scaffold
- s1cccc1C2Nc3ccccc3C4C=CCC42
Registry normalization: MIGRATED_RAW. 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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.215
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Metabolite Likeness
Dataset #15 · ZINC20687658