Molecule card · MolClass #25746
7977733
7977733: 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
- 7977733Antifungal Pump Inhibitors · compound_name7977733Mitochondrial Fusion · compound_name
- MolClass ID
- 25746
- InChIKey
- KUULVZYLNFPPRV-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ccc(C2CCCc1nonc12)c4nonc34
- Standard InChI
- InChI=1S/C12H11N5O2/c13-8-5-4-7(11-12(8)17-19-16-11)6-2-1-3-9-10(6)15-18-14-9/h4-6H,1-3,13H2
- Stored Murcko scaffold
- n1onc2c1cccc2C3c4nonc4CCC3
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
- 1
- 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
- 103.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.755
- 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 · 7977733
Mitochondrial Fusion
Dataset #19 · 7977733