Molecule card · MolClass #24677
3448-2376
3448-2376: 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
- 3448-2376Compound aggregation · compound_name
- MolClass ID
- 24677
- InChIKey
- VLVGQOXLFOCCMK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)c2ccc(cc2)N4C(=O)C5C3C=CC(C3)C5(C4(=O))
- Standard InChI
- InChI=1S/C22H18N2O3/c25-20(23-16-4-2-1-3-5-16)13-8-10-17(11-9-13)24-21(26)18-14-6-7-15(12-14)19(18)22(24)27/h1-11,14-15,18-19H,12H2,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2ccc(cc2)N3[CH]C4C5C=CC(C5)C4[CH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.676
- 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 · 3448-2376