Molecule card · MolClass #31463
49817585
49817585: 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
- 49817585Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31463
- InChIKey
- VUGVMRHCTCYPAQ-UHFFFAOYSA-N
- Canonical SMILES
- CC13(CCC(=O)N3(C(CS1)C(=O)Nc2ccc(F)cc2))
- Standard InChI
- InChI=1S/C14H15FN2O2S/c1-14-7-6-12(18)17(14)11(8-20-14)13(19)16-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,19)
- Stored Murcko scaffold
- S1CC([CH]Nc2ccccc2)N3[CH]CCC13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.689
- 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 · 49817585