Molecule card · MolClass #16898
1936438
1936438: 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
- 16898
- InChIKey
- ILXKETPRHGLKTO-UKTHLTGXSA-N
- Canonical SMILES
- COc3ccccc3(C=C2C(=O)N(CCC(=O)Nc1nnc(C)s1)C(=S)S2)
- Standard InChI
- InChI=1S/C17H16N4O3S3/c1-10-19-20-16(26-10)18-14(22)7-8-21-15(23)13(27-17(21)25)9-11-5-3-4-6-12(11)24-2/h3-6,9H,7-8H2,1-2H3,(H,18,20,22)/b13-9+
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CCN2[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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 170.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.918
- 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 · 1936438