Molecule card · MolClass #17027
1713342
1713342: 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
- 17027
- InChIKey
- HEZWCUCDPHMYOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c4ccccc4(NC(c1ccc(cc1Cl)Cl)N2c3nccs3)
- Standard InChI
- InChI=1S/C17H9Cl2N3OS/c18-10-5-6-11(13(19)9-10)15-21-14-4-2-1-3-12(14)16(23)22(15)17-20-7-8-24-17/h1-9H
- Stored Murcko scaffold
- n1ccsc1N2[CH]c3ccccc3N=C2c4ccccc4
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.
- 17512086#47465
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
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.131
- 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 · 1713342