Molecule card · MolClass #34995
17513488
17513488: 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
- 17513488Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34995
- InChIKey
- ZOEGAFRELSOHAO-RVDMUPIBSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)c2csc(n2)C(C#N)=CNc3ccccc3SC(F)(F)F
- Standard InChI
- InChI=1S/C21H16F3N3S2/c1-13-7-8-16(14(2)9-13)18-12-28-20(27-18)15(10-25)11-26-17-5-3-4-6-19(17)29-21(22,23)24/h3-9,11-12,26H,1-2H3/b15-11+
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C=CNc3ccccc3
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.
- 2067577#17006
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 102.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.546
- 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 · 17513488