Molecule card · MolClass #12961
1311196
1311196: 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
- 12961
- InChIKey
- GUKZHIRIDPOHFA-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)NC(=O)CCCc2ccccc2
- Standard InChI
- InChI=1S/C17H17NO3/c19-16(8-4-7-13-5-2-1-3-6-13)18-15-11-9-14(10-12-15)17(20)21/h1-3,5-6,9-12H,4,7-8H2,(H,18,19)(H,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CCCc2ccccc2
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.
- 47201610#34477
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.981
- 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 · 1311196