Molecule card · MolClass #35026
17510072
17510072: 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
- 17510072Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35026
- InChIKey
- SGPJTOYFOKYTEH-SIHVKLMXSA-N
- Canonical SMILES
- CN5CC(=Cc1ccc(cc1)N2CCOCC2)C(=O)C(=Cc3ccc(cc3)N4CCOCC4)C5
- Standard InChI
- InChI=1S/C28H33N3O3/c1-29-20-24(18-22-2-6-26(7-3-22)30-10-14-33-15-11-30)28(32)25(21-29)19-23-4-8-27(9-5-23)31-12-16-34-17-13-31/h2-9,18-19H,10-17,20-21H2,1H3/b24-18+,25-19+
- Stored Murcko scaffold
- O1CCN(c2ccc(cc2)C=C3[CH]C(=Cc4ccc(cc4)N5CCOCC5)CNC3)CC1
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
- 6
- 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
- 45.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.581 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.327
- 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 · 17510072