Molecule card · MolClass #6605
104145-44-0
104145-44-0: 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
- 6605
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)c2cc1c5ccccc5([nH]c1c(n2)c3ccc4C(=O)C=CC(=O)c4(n3))
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc2c3ccccc3[nH]c2c1-c4nc5ccccc5cc4
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.
- 104145-44-0#8233
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.677
- 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.
Toxicity Benchmark
Dataset #5 · 104145-44-0