Molecule card · MolClass #24796
C141-0115
C141-0115: 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
- Imported compound names
- C141-0115Compound aggregation · compound_name
- MolClass ID
- 24796
- InChIKey
- YMTDJDGYTKZXLZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC(=O)C4CC(=O)N(c2ccc(cc2)OC)C4(c3ccc(cc3)OC)
- Standard InChI
- InChI=1S/C27H28N2O4/c1-4-18-5-9-20(10-6-18)28-27(31)24-17-25(30)29(21-11-15-23(33-3)16-12-21)26(24)19-7-13-22(32-2)14-8-19/h5-16,24,26H,4,17H2,1-3H3,(H,28,31)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2C[CH]N(c3ccccc3)C2c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.348
- 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.
Compound aggregation
Dataset #16 · C141-0115