Molecule card · MolClass #15945
1595710
1595710: 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
- 15945
- InChIKey
- ZMRADZRXLMWKLX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)CCCN3(Cc2cnc(Cl)s2)
- Standard InChI
- InChI=1S/C13H13ClN2S/c14-13-15-8-11(17-13)9-16-7-3-5-10-4-1-2-6-12(10)16/h1-2,4,6,8H,3,5,7,9H2
- Stored Murcko scaffold
- n1csc(c1)CN2c3ccccc3CCC2
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
- 1
- 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
- 44.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.775 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.536
- 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 · 1595710