Molecule card · MolClass #24600
0800-0298
0800-0298: 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
- 0800-0298Compound aggregation · compound_name
- MolClass ID
- 24600
- InChIKey
- BKYXCWRCCSRKOF-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)c2cccc1c(ccc3(c12))NC(=O)c5cccc4ccccc45
- Standard InChI
- InChI=1S/C24H18N2O2/c1-2-26-21-14-13-20(18-11-6-12-19(22(18)21)24(26)28)25-23(27)17-10-5-8-15-7-3-4-9-16(15)17/h3-14H,2H2,1H3,(H,25,27)
- Stored Murcko scaffold
- [N]1[CH]c2cccc3c(ccc1c23)N[CH]c4cccc5ccccc54
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.039
- 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 · 0800-0298