Molecule card · MolClass #34946
17516576
17516576: 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
- 17516576Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34946
- InChIKey
- KMLXHMAYCCRLRY-UKCKPQGZSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)C=C3CCC(C=NNC(=O)C=2C=CC(=O)N(C)C=2)=C3N4CCOCC4
- Standard InChI
- InChI=1S/C28H35N5O3/c1-4-32(5-2)25-11-6-21(7-12-25)18-22-8-9-23(27(22)33-14-16-36-17-15-33)19-29-30-28(35)24-10-13-26(34)31(3)20-24/h6-7,10-13,18-20H,4-5,8-9,14-17H2,1-3H3,(H,30,35)/b22-18+,29-19+
- Stored Murcko scaffold
- n1cccc(c1)[CH]NN=CC2=C(C(=Cc3ccccc3)CC2)N4CCOCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.584
- 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 · 17516576