Molecule card · MolClass #30216
4249768
4249768: 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
- 4249768Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30216
- InChIKey
- FRMVANCOFLWPPG-UHFFFAOYSA-N
- Canonical SMILES
- OCCCc2nc3NC(=CC(c1ccccc1Cl)n3(n2))c4cccs4
- Standard InChI
- InChI=1S/C18H17ClN4OS/c19-13-6-2-1-5-12(13)15-11-14(16-7-4-10-25-16)20-18-21-17(8-3-9-24)22-23(15)18/h1-2,4-7,10-11,15,24H,3,8-9H2,(H,20,21,22)
- Stored Murcko scaffold
- n1cnn2c1NC(=CC2c3ccccc3)c4sccc4
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.
- 1977726#15270
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.873 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.938
- 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 · 4249768