Molecule card · MolClass #13316
1334473
1334473: 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
- 13316
- InChIKey
- MZWCFUZQPWGAQJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N(c2ccc3ccccc3(c2))C(=O)C4CCNCC4
- Standard InChI
- InChI=1S/C23H18N2O/c1-17-6-9-21(10-7-17)25(23(26)19-12-14-24-15-13-19)22-11-8-18-4-2-3-5-20(18)16-22/h2-16H,1H3
- Stored Murcko scaffold
- n1ccc(cc1)[CH]N(c2ccccc2)c3ccc4ccccc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.885
- 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 · 1334473