Molecule card · MolClass #30652
4243952
4243952: 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
- 4243952Antifungal Pump Inhibitors · compound_name4243952Mitochondrial Fusion · compound_name
- MolClass ID
- 30652
- InChIKey
- FSKWTFJYVNPIJB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2nnc1ccccc12)C3CC3
- Standard InChI
- InChI=1S/C11H11N3O/c15-11(8-5-6-8)7-14-10-4-2-1-3-9(10)12-13-14/h1-4,8H,5-7H2
- Stored Murcko scaffold
- n1nn(c2ccccc12)C[CH]C3CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.857
- 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 · 4243952
Mitochondrial Fusion
Dataset #19 · 4243952