Molecule card · MolClass #13161
1458798
1458798: 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
- 13161
- InChIKey
- RMFDFWIUWQZPBH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4NC2C(CCN2(c1ccccc1))C(N)c4(c3)
- Standard InChI
- InChI=1S/C18H17N3/c1-12-7-8-16-15(11-12)17(19)14-9-10-21(18(14)20-16)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,19,20)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1N(c4ccccc4)CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.099
- 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 · 1458798