Molecule card · MolClass #16149
1724399
1724399: 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
- 16149
- InChIKey
- TXQZNRZHTKOHER-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C5CCCC5(NC4N1C3C(=O)N(c2ccc(cc2)Cl)C(=O)C3S4)
- Standard InChI
- InChI=1S/C17H10ClN3O3S/c18-8-4-6-9(7-5-8)20-15(23)12-13(16(20)24)25-17-19-11-3-1-2-10(11)14(22)21(12)17/h4-7H,1-3H2
- Stored Murcko scaffold
- N1=C2Sc3cn(cc3N2[CH]C4=C1CCC4)-c5ccccc5
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.
- 858860#27443
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.934
- 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 · 1724399