Molecule card · MolClass #12839
1317701
1317701: 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
- 12839
- InChIKey
- ZPJRDZHJFIFIRL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)COc2ccccc2(C)
- Standard InChI
- InChI=1S/C16H17NO2/c1-12-7-9-14(10-8-12)17-16(18)11-19-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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.
View all molecules with this scaffold →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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.804
- 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 · 1317701