Molecule card · MolClass #35335
14726633
14726633: 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
- 14726633Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35335
- InChIKey
- NCMYNTLEKUREPY-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(C)nc1cc(nn1c2N4CCN(CCN3CCOCC3)CC4)c5cc(cc(c5)OC)OC
- Standard InChI
- InChI=1S/C27H38N6O3/c1-5-24-20(2)28-26-19-25(21-16-22(34-3)18-23(17-21)35-4)29-33(26)27(24)32-10-8-30(9-11-32)6-7-31-12-14-36-15-13-31/h16-19H,5-15H2,1-4H3
- Stored Murcko scaffold
- n1ccc(n2nc(cc12)-c3ccccc3)N4CCN(CC4)CCN5CCOCC5
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.63 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.385
- 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 · 14726633