Molecule card · MolClass #31769
845796
845796: 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
- 845796Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31769
- InChIKey
- ZDPUFBMKCZFARF-HMMYKYKNSA-N
- Canonical SMILES
- CC2(C)(CC(=O)C(C=NCCN1CCN(CCCCS(=O)(=O)O)CC1)=C(O)C2)
- Standard InChI
- InChI=1S/C19H33N3O5S/c1-19(2)13-17(23)16(18(24)14-19)15-20-5-7-22-10-8-21(9-11-22)6-3-4-12-28(25,26)27/h15,23H,3-14H2,1-2H3,(H,25,26,27)/b20-15+
- Stored Murcko scaffold
- N(=CC=1[CH]CCCC1)CCN2CCNCC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.549 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.217
- 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 · 845796