Molecule card · MolClass #15922
1934459
1934459: 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
- 15922
- InChIKey
- SSSPVDPJHQLWIU-JLHYYAGUSA-N
- Canonical SMILES
- CN(C)C=NC=1CCN(N=1)c2ccccc2
- Standard InChI
- InChI=1S/C12H16N4/c1-15(2)10-13-12-8-9-16(14-12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/b13-10+
- Stored Murcko scaffold
- N1=CCCN1c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.141
- 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 · 1934459