Molecule card · MolClass #34532
26670256
26670256: 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
- 26670256Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34532
- InChIKey
- WVXZZGALNSGPLY-XNTDXEJSSA-N
- Canonical SMILES
- O=C(O)CCCN4C(=O)C(=Cc1ccc(o1)c3nc2ccccc2s3)SC4=S
- Standard InChI
- InChI=1S/C19H14N2O4S3/c22-16(23)6-3-9-21-18(24)15(28-19(21)26)10-11-7-8-13(25-11)17-20-12-4-1-2-5-14(12)27-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,23)/b15-10+
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=Cc2oc(cc2)-c3nc4ccccc4s3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 169.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.957
- 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 · 26670256