Molecule card · MolClass #30312
22401521
22401521: 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
- 22401521Antifungal Pump Inhibitors · compound_name22401521Mitochondrial Fusion · compound_name
- MolClass ID
- 30312
- InChIKey
- AICFEIXZPKABPO-UHFFFAOYSA-N
- Canonical SMILES
- CC14(CC(c2ccccc2(O1))C(C(=N)NNC(=O)c3ccc(F)cc3)C(=O)N4)
- Standard InChI
- InChI=1S/C20H19FN4O3/c1-20-10-14(13-4-2-3-5-15(13)28-20)16(19(27)23-20)17(22)24-25-18(26)11-6-8-12(21)9-7-11/h2-9,14,16H,10H2,1H3,(H2,22,24)(H,23,27)(H,25,26)
- Stored Murcko scaffold
- O1c2ccccc2C3CC1N[CH]C3[CH]NN[CH]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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.633
- 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 · 22401521
Mitochondrial Fusion
Dataset #19 · 22401521