Molecule card · MolClass #24695
4032-1527
4032-1527: 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
- 4032-1527Compound aggregation · compound_name
- MolClass ID
- 24695
- InChIKey
- DMTOBNOJJKLNPK-PXNMLYILSA-N
- Canonical SMILES
- O=C4C(=Cc1ccc2OCOc2(c1))SC(=O)N4(Cc3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C18H12ClNO4S/c19-13-4-1-11(2-5-13)9-20-17(21)16(25-18(20)22)8-12-3-6-14-15(7-12)24-10-23-14/h1-8H,9-10H2/b16-8-
- Stored Murcko scaffold
- O1c2ccc(C=C3S[CH]N([CH]3)Cc4ccccc4)cc2OC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.812 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.434
- 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 · 4032-1527