Molecule card · MolClass #5990
81-77-6
81-77-6: 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
- 5990
- InChIKey
- DPDBWHXOHVWYBJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc6c7ccccc7(c(O)c5c6(ccc4nc2c(ccc1C(=O)c3ccccc3(C(=O)c12))nc45))
- Standard InChI
- InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,31,33H
- Stored Murcko scaffold
- n1c2ccc3cc4ccccc4cc3c2nc5ccc6cc7ccccc7cc6c15
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
- 6
- 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
- 100.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.212
- 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 · 81-77-6