Molecule card · MolClass #33784
14732886
14732886: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14732886Antifungal Pump Inhibitors · compound_name14732886Mitochondrial Fusion · compound_name
- MolClass ID
- 33784
- InChIKey
- QUFBVLNPMPYRPT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCN2C(=O)C3C1C=CC(C1)C3(C2(=O)))Nc4cccnc4
- Standard InChI
- InChI=1S/C16H16N4O3/c21-14-12-9-3-4-10(6-9)13(12)15(22)20(14)8-18-16(23)19-11-2-1-5-17-7-11/h1-5,7,9-10,12-13H,6,8H2,(H2,18,19,23)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]NCN2[CH]C3C4C=CC(C4)C3[CH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.588
- 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 · 14732886
Mitochondrial Fusion
Dataset #19 · 14732886