Molecule card · MolClass #16402
1945689
1945689: 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
- 16402
- InChIKey
- BDVUQICGEYYKJS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)c(C)sc2(NC(=O)CC1C(=O)NC(=N)S1)
- Standard InChI
- InChI=1S/C14H17N3O4S2/c1-4-21-13(20)10-6(2)7(3)22-12(10)16-9(18)5-8-11(19)17-14(15)23-8/h8H,4-5H2,1-3H3,(H,16,18)(H2,15,17,19)
- Stored Murcko scaffold
- s1cccc1N[CH]CC2S[CH]N[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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.064
- 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 · 1945689