Molecule card · MolClass #18413
1970817
1970817: 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
- 18413
- InChIKey
- WFAOFDVPDWTCPK-ZROIWOOFSA-N
- Canonical SMILES
- O=C(CN2C(=O)C(=Cc1ccccc1)SC2=S)NC3CCCNC3
- Standard InChI
- InChI=1S/C17H13N3O2S2/c21-15(19-13-7-4-8-18-10-13)11-20-16(22)14(24-17(20)23)9-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,21)/b14-9-
- Stored Murcko scaffold
- n1cccc(c1)N[CH]CN2[CH]SC(=Cc3ccccc3)[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.214
- 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 · 1970817