Molecule card · MolClass #35487
858277
858277: 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
- 858277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35487
- InChIKey
- JHRRWFVXXIEDAI-NDENLUEZSA-N
- Canonical SMILES
- CC(C)Oc1ccc(cc1)c4nn(cc4(C=C3C(=O)n2ncnc2S3))c5ccccc5
- Standard InChI
- InChI=1S/C23H19N5O2S/c1-15(2)30-19-10-8-16(9-11-19)21-17(13-27(26-21)18-6-4-3-5-7-18)12-20-22(29)28-23(31-20)24-14-25-28/h3-15H,1-2H3/b20-12-
- Stored Murcko scaffold
- n1cnn2[CH]C(Sc12)=Cc3cn(nc3-c4ccccc4)-c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.344
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 858277