Molecule card · MolClass #13204
1918593
1918593: 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
- 13204
- InChIKey
- WVNFLKSULHJUSV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(NC(=O)C2CC(=O)OC2(c1ccccc1))
- Standard InChI
- InChI=1S/C18H17NO3/c1-12-7-5-6-10-15(12)19-18(21)14-11-16(20)22-17(14)13-8-3-2-4-9-13/h2-10,14,17H,11H2,1H3,(H,19,21)
- Stored Murcko scaffold
- O1[CH]CC([CH]Nc2ccccc2)C1c3ccccc3
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.
- 4263131#40716
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.995
- 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 · 1918593