Molecule card · MolClass #28283
24828508
24828508: 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
- 24828508Antifungal Pump Inhibitors · compound_name24828508Mitochondrial Fusion · compound_name
- MolClass ID
- 28283
- InChIKey
- GJDSWZLCOXLACV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3(NC(=O)N4N=C2CCCCCN2C4(=C3(C#N)))C(F)(F)F
- Standard InChI
- InChI=1S/C19H18F3N5O/c1-12-6-8-13(9-7-12)18(19(20,21)22)14(11-23)16-26-10-4-2-3-5-15(26)25-27(16)17(28)24-18/h6-9H,2-5,10H2,1H3,(H,24,28)
- Stored Murcko scaffold
- N1=C2N(C3=CC(N[CH]N13)c4ccccc4)CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.582
- 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 · 24828508
Mitochondrial Fusion
Dataset #19 · 24828508