Molecule card · MolClass #28326
14732799
14732799: 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
- 14732799Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28326
- InChIKey
- HQPHAPBWVKWFSB-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CSC4=NC=C(C(=O)N(Cc1ccccc1)c2ccccn2)C(=O)N34
- Standard InChI
- InChI=1S/C20H16N4O2S/c1-14-13-27-20-22-11-16(19(26)24(14)20)18(25)23(17-9-5-6-10-21-17)12-15-7-3-2-4-8-15/h2-11,13H,12H2,1H3
- Stored Murcko scaffold
- n1ccccc1N([CH]C2=CN=C3SC=CN3[CH]2)Cc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.348
- 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 · 14732799