Molecule card · MolClass #26260
85149130
85149130: 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
- 85149130Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26260
- InChIKey
- QFLDPEWEKOWQKZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)N(O)C2CCC(=C)C3CC(C)(C)C3(CCC2(=C))
- Standard InChI
- InChI=1S/C19H28N2O2/c1-12-7-9-17(21(22)18-10-14(3)23-20-18)13(2)6-8-16-15(12)11-19(16,4)5/h10,15-17,22H,1-2,6-9,11H2,3-5H3
- Stored Murcko scaffold
- n1occc1NC2[CH]CCC3CCC3[CH]CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.582
- 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 · 85149130