Molecule card · MolClass #24762
8003-5752
8003-5752: 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
- 8003-5752Compound aggregation · compound_name
- MolClass ID
- 24762
- InChIKey
- GZERZVIQZDVFNZ-ZSOIEALJSA-N
- Canonical SMILES
- Cc3ccc(C=C2C(=O)N(CNc1ccc(cc1)Cl)C(=S)S2)o3
- Standard InChI
- InChI=1S/C16H13ClN2O2S2/c1-10-2-7-13(21-10)8-14-15(20)19(16(22)23-14)9-18-12-5-3-11(17)4-6-12/h2-8,18H,9H2,1H3/b14-8-
- Stored Murcko scaffold
- o1cccc1C=C2S[CH]N([CH]2)CNc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.872 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.017
- 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 · 8003-5752