Molecule card · MolClass #34415
49647050
49647050: 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
- 49647050Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34415
- InChIKey
- ZASVDCRANMSGBG-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)CN2CCN(CC2)c5ncnc3c5(c(cs3)c4ccccc4)
- Standard InChI
- InChI=1S/C23H21FN4S/c24-19-8-6-17(7-9-19)14-27-10-12-28(13-11-27)22-21-20(18-4-2-1-3-5-18)15-29-23(21)26-16-25-22/h1-9,15-16H,10-14H2
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3ccccc3)N4CCN(Cc5ccccc5)CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.022
- 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 · 49647050