Molecule card · MolClass #25553
14742256
14742256: 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
- 14742256Antifungal Pump Inhibitors · compound_name14742256Mitochondrial Fusion · compound_name
- MolClass ID
- 25553
- InChIKey
- DTNCIGKVHJINLH-UHFFFAOYSA-N
- Canonical SMILES
- COn3c4CCc1c(no[n+]1([O-]))c4(nc3(c2ccccc2))
- Standard InChI
- InChI=1S/C14H12N4O3/c1-20-17-10-7-8-11-13(16-21-18(11)19)12(10)15-14(17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
- Stored Murcko scaffold
- n1o[nH+]c2c1-c3nc([nH]c3CC2)-c4ccccc4
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.
- 24805885#35569
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.705
- 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 · 14742256
Mitochondrial Fusion
Dataset #19 · 14742256