Molecule card · MolClass #30772
26727500
26727500: 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
- 26727500Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30772
- InChIKey
- GCPQDJBTMAZVIR-UHFFFAOYSA-N
- Canonical SMILES
- CC=2C=C(C)N(NC(NC1CCCCC1)=S)C(=O)C=2(C#N)
- Standard InChI
- InChI=1S/C15H20N4OS/c1-10-8-11(2)19(14(20)13(10)9-16)18-15(21)17-12-6-4-3-5-7-12/h8,12H,3-7H2,1-2H3,(H2,17,18,21)
- Stored Murcko scaffold
- C1=C[CH]N(C=C1)N[CH]NC2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.706
- 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 · 26727500