Molecule card · MolClass #8100
90243-66-6
90243-66-6: 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
- 8100
- InChIKey
- Not recorded
- Canonical SMILES
- CC1C(=O)NC(CS1)C(=O)NC(Cc2c[nH]cn2)C(=O)N3CCCC3(C(N)=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]cc1CC([CH]N2CCCC2)N[CH]C3N[CH]CSC3
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.
- 90243-66-6#3025
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 175.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.677
- 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.
Ames Categorization
Dataset #6 · 90243-66-6