Molecule card · MolClass #29320
22413872
22413872: 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
- 22413872Antifungal Pump Inhibitors · compound_name22413872Mitochondrial Fusion · compound_name
- MolClass ID
- 29320
- InChIKey
- LGVXSQCHOSEREG-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(c1ccc(cc1)C(=N)NO)[n+](C)c2
- Standard InChI
- InChI=1S/C12H15N4O/c1-15-7-11(16(2)8-15)9-3-5-10(6-4-9)12(13)14-17/h3-8,17H,1-2H3,(H2,13,14)/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2c[nH]c[nH+]2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.395
- 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 · 22413872
Mitochondrial Fusion
Dataset #19 · 22413872