Molecule card · MolClass #32443
24808743
24808743: 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
- 24808743Antifungal Pump Inhibitors · compound_name24808743Mitochondrial Fusion · compound_name
- MolClass ID
- 32443
- InChIKey
- QLTCMICEMXVEGB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N3c4ccccc4(N=C1CC(C)(C)CC(O)=C1C3(c2cccn2(C)))
- Standard InChI
- InChI=1S/C22H25N3O2/c1-14(26)25-17-9-6-5-8-15(17)23-16-12-22(2,3)13-19(27)20(16)21(25)18-10-7-11-24(18)4/h5-11,21,27H,12-13H2,1-4H3
- Stored Murcko scaffold
- N=1c2ccccc2[N]C(c3ccc[nH]3)C4=CCCCC14
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
- 4
- 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
- 57.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.678
- 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 · 24808743
Mitochondrial Fusion
Dataset #19 · 24808743