Molecule card · MolClass #34856
24838253
24838253: 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
- 24838253Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34856
- InChIKey
- FQARDFZKKUJJKS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1CCC1)N3CCc2cc(ccc23)S(=O)(=O)NCCN4CCN(CC4)c5ccccc5(F)
- Standard InChI
- InChI=1S/C25H31FN4O3S/c26-22-6-1-2-7-24(22)29-16-14-28(15-17-29)13-11-27-34(32,33)21-8-9-23-20(18-21)10-12-30(23)25(31)19-4-3-5-19/h1-2,6-9,18-19,27H,3-5,10-17H2
- Stored Murcko scaffold
- S(NCCN1CCN(c2ccccc2)CC1)c3ccc4c(c3)CCN4[CH]C5CCC5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.604 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.833
- 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 · 24838253