Molecule card · MolClass #15510
1400665
1400665: 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
- 15510
- InChIKey
- AKBGKESOVVYJHW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn3nnc2CNCCc23
- Standard InChI
- InChI=1S/C12H10N4/c1-2-4-10(5-3-1)9-16-12-6-7-13-8-11(12)14-15-16/h1-8H,9H2
- Stored Murcko scaffold
- n1ccc2c(nnn2Cc3ccccc3)c1
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
- 0
- 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
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.765
- 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 · 1400665