Molecule card · MolClass #12715
1502196
1502196: 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
- 12715
- InChIKey
- MWYFEVHIJIOZMP-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)OCC(=O)NCc2ccccc2
- Standard InChI
- InChI=1S/C17H19NO2/c1-2-14-8-10-16(11-9-14)20-13-17(19)18-12-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NCc2ccccc2
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.
- 1522552#12489
- 22404804#34900
- 4260376#35399
- Cc1cc(Cl)ccc1OCC(=O)NCc1ccccc1#152383
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.031
- 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 · 1502196