Molecule card · MolClass #26766
7973463
7973463: 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
- 7973463Antifungal Pump Inhibitors · compound_name7973463Mitochondrial Fusion · compound_name
- MolClass ID
- 26766
- InChIKey
- KJIQKNBQPQRXBT-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1CCCn1c3c(ncnc23)c4ccccc4
- Standard InChI
- InChI=1S/C16H12N4/c17-9-12-13-7-4-8-20(13)16-14(18-10-19-15(12)16)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-8H2
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c3c1cc4n3CCC4
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.
- 14727736#35802
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.159
- 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 · 7973463
Mitochondrial Fusion
Dataset #19 · 7973463