Molecule card · MolClass #16738
1510896
1510896: 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
- 16738
- InChIKey
- HNBBGSTWEMABFO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(c(cc1Cl)Cl)N2C(=O)c3cc(C)ccc3(NC2S)
- Standard InChI
- InChI=1S/C16H12Cl2N2O2S/c1-8-3-4-12-9(5-8)15(21)20(16(23)19-12)13-7-14(22-2)11(18)6-10(13)17/h3-7H,1-2H3,(H,19,23)
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)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.
- 1815493#10489
- 1453550#16303
- 1674114#18006
- 103184579#25415
- 17416043#50881
- COC(=O)CSC1=Nc2ccccc2C(=O)N1c1ccccc1#152374
- [O-][N+](=O)c1ccc(cc1C(F)(F)F)N1C=Nc2ccccc2C1=O#153567
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 65.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.112
- 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 · 1510896