Molecule card · MolClass #5866
80984-67-4
80984-67-4: 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
- 5866
- InChIKey
- HWECWFOILJDCJY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)c2cc6c(cc2C4NC34)c5ccccc5C7NC67
- Standard InChI
- InChI=1S/C22H16N2/c1-3-7-13-11(5-1)15-9-18-16(10-17(15)21-19(13)23-21)12-6-2-4-8-14(12)20-22(18)24-20/h1-10,19-24H
- Stored Murcko scaffold
- c1ccc2c(c1)-c3cc4c(cc3C5NC25)-c6ccccc6C7NC47
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.294
- 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 · 80984-67-4
Ames Categorization
Dataset #6 · 80984-67-4