Molecule card · MolClass #32286
24812715
24812715: 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
- 24812715Antifungal Pump Inhibitors · compound_name24812715Mitochondrial Fusion · compound_name
- MolClass ID
- 32286
- InChIKey
- VAGKDDNUHCEWEH-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCC3(CC1)(N=C(c2ccc(F)cc2)C(N3)=S)
- Standard InChI
- InChI=1S/C14H16FN3S/c1-18-8-6-14(7-9-18)16-12(13(19)17-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,17,19)
- Stored Murcko scaffold
- N1=C([CH]NC12CCNCC2)c3ccccc3
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.
- 24812843#37045
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.999
- 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 · 24812715
Mitochondrial Fusion
Dataset #19 · 24812715