Molecule card · MolClass #13214
1918620
1918620: 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
- 13214
- InChIKey
- GHRZBTBCFAFYFZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC2c3ccccc3(NC1CC(C)(C)C=CC12)
- Standard InChI
- InChI=1S/C19H24N2/c1-4-5-12-20-18-14-8-6-7-9-16(14)21-17-13-19(2,3)11-10-15(17)18/h6-11H,4-5,12-13H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- n1c2ccccc2cc3C=CCCc13
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.
- 1348944#13226
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.528
- 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 · 1918620