Molecule card · MolClass #2535
60254-83-3
60254-83-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 2535
- InChIKey
- OCMQTALHBUOBFN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O
- Standard InChI
- InChI=1S/C19H28N4O5/c1-12(2)8-15(19(27)28)23-18(26)14(9-13-6-4-3-5-7-13)22-17(25)11-21-16(24)10-20/h3-7,12,14-15H,8-11,20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)
- Stored Murcko scaffold
- c1ccccc1
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.
- LOPAC 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.902
- 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.
Toxicity Benchmark
Dataset #5 · 60254-83-3
Ames Categorization
Dataset #6 · 60254-83-3