Molecule card · MolClass #29588
24788356
24788356: 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
- 24788356Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29588
- InChIKey
- VSBHDLAMCSJSID-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(F)cc1)n3c(NCc2ccccc2)nnc3S
- Standard InChI
- InChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)14(22)21-15(19-20-16(21)23)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)(H,20,23)
- Stored Murcko scaffold
- n1nc(NCc2ccccc2)n(c1)[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.963
- 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 · 24788356