Molecule card · MolClass #16093
1947884
1947884: 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
- 16093
- InChIKey
- BIILOYLDHQNEBF-OQLLNIDSSA-N
- Canonical SMILES
- Cc1cccc(c1)n3c(C)cc(C=C2C(=O)NC(=S)S2)c3(C)
- Standard InChI
- InChI=1S/C17H16N2OS2/c1-10-5-4-6-14(7-10)19-11(2)8-13(12(19)3)9-15-16(20)18-17(21)22-15/h4-9H,1-3H3,(H,18,20,21)/b15-9+
- Stored Murcko scaffold
- S1[CH]N[CH]C1=Cc2ccn(c2)-c3ccccc3
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.
- 26671430#34526
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.149
- 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 · 1947884