Molecule card · MolClass #6654
67976-98-1
67976-98-1: 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
- 6654
- InChIKey
- WQUGQUBOZLDSAX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)ccc2nc5c(cc23)c4ccccc4C6OC56
- Standard InChI
- InChI=1S/C21H13NO/c1-2-6-13-12(5-1)9-10-18-16(13)11-17-14-7-3-4-8-15(14)20-21(23-20)19(17)22-18/h1-11,20-21H
- Stored Murcko scaffold
- n1c2ccc3ccccc3c2cc-4c1C5OC5c6ccccc46
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.812
- 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 · 67976-98-1