Molecule card · MolClass #6055
105467-67-2
105467-67-2: 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
- 6055
- InChIKey
- JSLKCRAKWKHEMT-UHFFFAOYSA-N
- Canonical SMILES
- Oc5cccc3c5(ccc2nc4ccc1ccccc1c4(cc23))
- Standard InChI
- InChI=1S/C21H13NO/c23-21-7-3-6-15-16(21)9-11-20-18(15)12-17-14-5-2-1-4-13(14)8-10-19(17)22-20/h1-12,23H
- Stored Murcko scaffold
- n1c2ccc3ccccc3c2cc4c1ccc5ccccc54
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.
- 224-42-0#5101
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.606
- 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 · 105467-67-2
Ames Categorization
Dataset #6 · 105467-67-2