Molecule card · MolClass #24676
3404-5412
3404-5412: 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
- 3404-5412Compound aggregation · compound_name
- MolClass ID
- 24676
- InChIKey
- XRZLANQKUYTZDY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)c(C(=O)Nc1ccccc1(OC))sc3(NC(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C23H22N2O5S/c1-4-30-23(28)18-14(2)19(21(27)24-16-12-8-9-13-17(16)29-3)31-22(18)25-20(26)15-10-6-5-7-11-15/h5-13H,4H2,1-3H3,(H,24,27)(H,25,26)
- Stored Murcko scaffold
- s1c(ccc1N[CH]c2ccccc2)[CH]Nc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.82
- 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 · 3404-5412