Molecule card · MolClass #24949
8010-4858
8010-4858: 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
- 8010-4858Compound aggregation · compound_name
- MolClass ID
- 24949
- InChIKey
- ONZHWNFCMPSMJO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nccs1)c3cccc2ccccc23
- Standard InChI
- InChI=1S/C14H10N2OS/c17-13(16-14-15-8-9-18-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,15,16,17)
- Stored Murcko scaffold
- n1ccsc1N[CH]c2cccc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.831
- 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.
Compound aggregation
Dataset #16 · 8010-4858