Molecule card · MolClass #14763
1186631
1186631: 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
- 14763
- InChIKey
- GLIGWMHLDKUHNZ-UHFFFAOYSA-N
- Canonical SMILES
- N=C2c3c1CCCCc1sc3(NCN2(CCO))
- Standard InChI
- InChI=1S/C12H15N3OS/c13-11-10-8-3-1-2-4-9(8)17-12(10)14-7-15(11)5-6-16/h7,13,16H,1-6H2
- Stored Murcko scaffold
- N1=CN[CH]c2c1sc3c2CCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.839
- 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 · 1186631