Molecule card · MolClass #35247
14745425
14745425: 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
- 14745425Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35247
- InChIKey
- FDEJFDPKJRAYOE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2cccc1ccccc12)c3cn(nc3c4cccs4)c5ccccc5
- Standard InChI
- InChI=1S/C24H17N3OS/c28-24(25-21-13-6-9-17-8-4-5-12-19(17)21)20-16-27(18-10-2-1-3-11-18)26-23(20)22-14-7-15-29-22/h1-16H,(H,25,28)
- Stored Murcko scaffold
- n1c(-c2sccc2)c([CH]Nc3cccc4ccccc43)cn1-c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.238
- 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 · 14745425