Molecule card · MolClass #35245
14745416
14745416: 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
- 14745416Antifungal Pump Inhibitors · compound_name14745416Mitochondrial Fusion · compound_name
- MolClass ID
- 35245
- InChIKey
- VRSYZZVIYZANOY-LZYBPNLTSA-N
- Canonical SMILES
- N#CCCn1cc(C=NO)c(n1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C13H11ClN4O/c14-12-4-2-10(3-5-12)13-11(8-16-19)9-18(17-13)7-1-6-15/h2-5,8-9,19H,1,7H2/b16-8+
- Stored Murcko scaffold
- n1[nH]ccc1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.706 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.585
- 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 · 14745416
Mitochondrial Fusion
Dataset #19 · 14745416