Molecule card · MolClass #30081
24797153
24797153: 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
- 24797153Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30081
- InChIKey
- PVDODKMMGSAHCI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=3N=C2N(C(N)=C(C#N)S2)C(=O)C=3(C#N)
- Standard InChI
- InChI=1S/C15H9N5OS/c1-8-2-4-9(5-3-8)12-10(6-16)14(21)20-13(18)11(7-17)22-15(20)19-12/h2-5H,18H2,1H3
- Stored Murcko scaffold
- N1=C2SC=CN2[CH]C=C1c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.26
- 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 · 24797153