Molecule card · MolClass #24540
5066-0042
5066-0042: 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
- 5066-0042Compound aggregation · compound_name
- MolClass ID
- 24540
- InChIKey
- IAMGFXQPRZCCET-DHDCSXOGSA-N
- Canonical SMILES
- CC(C)OC(=O)C=3C(c1ccco1)C(C#N)=C(N)N4C(=O)C(=Cc2ccco2)SC=34
- Standard InChI
- InChI=1S/C21H17N3O5S/c1-11(2)29-21(26)17-16(14-6-4-8-28-14)13(10-22)18(23)24-19(25)15(30-20(17)24)9-12-5-3-7-27-12/h3-9,11,16H,23H2,1-2H3/b15-9-
- Stored Murcko scaffold
- o1cccc1C=C2SC3=CC(C=CN3[CH]2)c4occc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.323
- 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 · 5066-0042