Molecule card · MolClass #5623
114460-40-1
114460-40-1: 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
- 5623
- InChIKey
- Not recorded
- Canonical SMILES
- Cc3[nH]c4cc(C)c2ccc1ccc(O)cc1c2c4(n3)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2ccc3ccc4ccccc4c3c12
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.
- 98033-25-1#5645
- 114460-40-1#8409
- 114460-41-2#8517
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.116
- 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 · 114460-40-1