Molecule card · MolClass #15885
1911386
1911386: 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
- 15885
- InChIKey
- XAXWDTOTJPDNPF-NTUHNPAUSA-N
- Canonical SMILES
- c1ccc(cc1)CN=Cc2cnc(Cl)s2
- Standard InChI
- InChI=1S/C11H9ClN2S/c12-11-14-8-10(15-11)7-13-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2/b13-7+
- Stored Murcko scaffold
- n1csc(c1)C=NCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.722 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.892
- 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 · 1911386