Molecule card · MolClass #17142
3041237
3041237: 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
- 17142
- InChIKey
- PDJRZMIJHYCNIY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)CN3C(=O)CSC2NC(C)CC(C)C23
- Standard InChI
- InChI=1S/C17H18N2OS/c1-11-5-4-6-14(7-11)9-19-15(20)10-21-17-16(19)12(2)8-13(3)18-17/h4-8H,9-10H2,1-3H3
- Stored Murcko scaffold
- n1cccc2c1SC[CH]N2Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.569
- 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 · 3041237