Molecule card · MolClass #8429
105500-28-5
105500-28-5: 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
- 8429
- InChIKey
- PIJVASQAQLIDRI-BQJUDKOJSA-N
- Canonical SMILES
- OC6C(O)C1OC1c4c6(ccc3nc5ccc2ccccc2c5(cc34))
- Standard InChI
- InChI=1S/C21H15NO3/c23-18-12-6-8-16-14(17(12)20-21(25-20)19(18)24)9-13-11-4-2-1-3-10(11)5-7-15(13)22-16/h1-9,18-21,23-24H/t18-,19+,20+,21-/m0/s1
- Stored Murcko scaffold
- n1c2ccc3ccccc3c2cc4c1ccc5c4C6OC6CC5
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.
- 105467-73-0#5591
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 65.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.223
- 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 · 105500-28-5