Molecule card · MolClass #24900
2922-0336
2922-0336: 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
- Imported compound names
- 2922-0336Compound aggregation · compound_name
- MolClass ID
- 24900
- InChIKey
- RGRFEPRNSJRTHK-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c4ccccc4(NC(=O)c1ccc3c(c1)C(=O)N(c2ccccc2)C3(=O))
- Standard InChI
- InChI=1S/C22H14N2O5/c25-19(23-18-9-5-4-8-16(18)22(28)29)13-10-11-15-17(12-13)21(27)24(20(15)26)14-6-2-1-3-7-14/h1-12H,(H,23,25)(H,28,29)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2ccc3cn(cc3c2)-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.715
- 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.
Compound aggregation
Dataset #16 · 2922-0336