Molecule card · MolClass #24668
3343-1832
3343-1832: 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
- 3343-1832Compound aggregation · compound_name
- MolClass ID
- 24668
- InChIKey
- VRCCQQNVDLIJGO-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c3oc1ccccc1c3(NC(=O)c2ccco2)
- Standard InChI
- InChI=1S/C14H10N2O4/c15-13(17)12-11(8-4-1-2-5-9(8)20-12)16-14(18)10-6-3-7-19-10/h1-7H,(H2,15,17)(H,16,18)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2coc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.39
- 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 · 3343-1832