Molecule card · MolClass #29372
4259607
4259607: 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
- 4259607Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29372
- InChIKey
- VRWIFQNGGPFLST-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc3c1cc4COC(C)(C)Cc4(nc1sc3(C(=O)N2CCOCC2))
- Standard InChI
- InChI=1S/C19H23N3O4S/c1-11(23)20-15-13-8-12-10-26-19(2,3)9-14(12)21-17(13)27-16(15)18(24)22-4-6-25-7-5-22/h8H,4-7,9-10H2,1-3H3,(H,20,23)
- Stored Murcko scaffold
- n1c2sc(cc2cc3c1CCOC3)[CH]N4CCOCC4
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
- 7
- 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
- 109 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.934
- 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 · 4259607