Molecule card · MolClass #31103
26661151
26661151: 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
- 26661151Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31103
- InChIKey
- POEFNQTVTXTIRX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2cc(nc(NC1CCCC1)n2)c3cc(on3)c4ccccc4
- Standard InChI
- InChI=1S/C21H24N4O/c1-14(2)17-12-18(24-21(23-17)22-16-10-6-7-11-16)19-13-20(26-25-19)15-8-4-3-5-9-15/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,22,23,24)
- Stored Murcko scaffold
- n1oc(cc1-c2nc(ncc2)NC3CCCC3)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.845
- 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 · 26661151