Molecule card · MolClass #34896
22405989
22405989: 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
- 22405989Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34896
- InChIKey
- PNQGGVLNWGBZDQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1ccc(cc1s2)NC(=O)Cc3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C18H16N2O3S/c1-11-19-14-4-3-13(10-17(14)24-11)20-18(21)9-12-2-5-15-16(8-12)23-7-6-22-15/h2-5,8,10H,6-7,9H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1csc2cc(ccc12)N[CH]Cc3ccc4OCCOc4c3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.925
- 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 · 22405989