Molecule card · MolClass #29635
17401332
17401332: 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
- 17401332Antifungal Pump Inhibitors · compound_name17401332Mitochondrial Fusion · compound_name
- MolClass ID
- 29635
- InChIKey
- YUZJFTHFOPYYSB-UHFFFAOYSA-N
- Canonical SMILES
- CN2C=C(C(=O)c1ccccc12)c4nnnn4(c3ccccc3)
- Standard InChI
- InChI=1S/C17H13N5O/c1-21-11-14(16(23)13-9-5-6-10-15(13)21)17-18-19-20-22(17)12-7-3-2-4-8-12/h2-11H,1H3
- Stored Murcko scaffold
- n1nc(C2=CNc3ccccc3[CH]2)n(n1)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 63.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.718
- 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 · 17401332
Mitochondrial Fusion
Dataset #19 · 17401332