Molecule card · MolClass #33960
51090514
51090514: 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
- 51090514Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33960
- InChIKey
- IADOBQZQBBHNLE-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)COC2=COC(=CC2(=O))CN4CCc3ccccc34
- Standard InChI
- InChI=1S/C22H26N2O4/c1-16-6-9-23(10-7-16)22(26)15-28-21-14-27-18(12-20(21)25)13-24-11-8-17-4-2-3-5-19(17)24/h2-5,12,14,16H,6-11,13,15H2,1H3
- Stored Murcko scaffold
- O1C=C(OC[CH]N2CCCCC2)[CH]C=C1CN3c4ccccc4CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.144
- 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 · 51090514