Molecule card · MolClass #23725
ZINC02578142
ZINC02578142: 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
- ZINC02578142Metabolite Likeness · compound_name
- MolClass ID
- 23725
- InChIKey
- ADRQPNUOAAXUPG-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc2c(ccc1ccccc12)OCc3cnc(Cl)s3
- Standard InChI
- InChI=1S/C15H10ClNO2S/c16-15-17-7-11(20-15)9-19-14-6-5-10-3-1-2-4-12(10)13(14)8-18/h1-8H,9H2
- Stored Murcko scaffold
- n1csc(c1)COc2ccc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.061
- 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 · ZINC02578142