Molecule card · MolClass #27443
858860
858860: 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
- 858860Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27443
- InChIKey
- XBOLUWLIFHGOTM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=5CCCC=5(N=C4N1C=3C(=O)N(c2ccccc2)C(=O)C=3S4)
- Standard InChI
- InChI=1S/C17H11N3O3S/c21-14-10-7-4-8-11(10)18-17-20(14)12-13(24-17)16(23)19(15(12)22)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
- Stored Murcko scaffold
- N1=C2Sc3cn(cc3N2[CH]C4=C1CCC4)-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.
- 1724399#16149
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.75
- 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 · 858860