Molecule card · MolClass #14591
3574198
3574198: 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
- MolClass ID
- 14591
- InChIKey
- BIAYPINQAFKNJN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2cc(ccc2(c1))c3cnc(o3)c4cccs4
- Standard InChI
- InChI=1S/C17H11NOS/c1-2-5-13-10-14(8-7-12(13)4-1)15-11-18-17(19-15)16-6-3-9-20-16/h1-11H
- Stored Murcko scaffold
- n1cc(oc1-c2sccc2)-c3ccc4ccccc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.086
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3574198