Molecule card · MolClass #31207
24803437
24803437: 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
- 24803437Antifungal Pump Inhibitors · compound_name24803437Mitochondrial Fusion · compound_name
- MolClass ID
- 31207
- InChIKey
- QHYPPQIFEARGQB-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C1CCN(CC1)CC(=O)N3N=CCC3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H22N4O2/c18-17(23)14-7-10-20(11-8-14)12-16(22)21-15(6-9-19-21)13-4-2-1-3-5-13/h1-5,9,14-15H,6-8,10-12H2,(H2,18,23)
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)N1[CH]CN3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.933
- 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 · 24803437
Mitochondrial Fusion
Dataset #19 · 24803437