Molecule card · MolClass #25604
24828373
24828373: 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
- 24828373Antifungal Pump Inhibitors · compound_name24828373Mitochondrial Fusion · compound_name
- MolClass ID
- 25604
- InChIKey
- DGEZNRSVGBDHLK-UHFFFAOYSA-O
- Canonical SMILES
- c1cnc3c(c1)ccc2ccc[n+]c23
- Standard InChI
- InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H/p+1
- Stored Murcko scaffold
- n1cccc2ccc3ccc[nH+]c3c12
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 181.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.266
- 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 · 24828373
Mitochondrial Fusion
Dataset #19 · 24828373