Molecule card · MolClass #24615
1588-0383
1588-0383: 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
- 1588-0383Compound aggregation · compound_name
- MolClass ID
- 24615
- InChIKey
- AQXOFFMYUJJEMD-LDADJPATSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)c4ccc(C=C3C(=O)N(c2ccccc2)C(=O)S3)o4
- Standard InChI
- InChI=1S/C21H13NO5S/c23-19-18(28-21(26)22(19)15-4-2-1-3-5-15)12-16-10-11-17(27-16)13-6-8-14(9-7-13)20(24)25/h1-12H,(H,24,25)/b18-12+
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)C=C3S[CH]N([CH]3)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
- 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
- 113.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.447
- 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 · 1588-0383