Molecule card · MolClass #13097
1419299
1419299: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13097
- InChIKey
- VGNRJEZZQVQQGJ-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCCC1C(N)c3ccccc3(NC12)
- Standard InChI
- InChI=1S/C13H15N3/c1-16-8-4-6-10-12(14)9-5-2-3-7-11(9)15-13(10)16/h2-3,5,7H,4,6,8H2,1H3,(H2,14,15)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1NCCC3
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.
- 1918628#13217
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.721
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1419299
Auto-fluorescence Prediction
Dataset #13 · 1419299