Molecule card · MolClass #33693
17401205
17401205: 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
- 17401205Antifungal Pump Inhibitors · compound_name17401205Mitochondrial Fusion · compound_name
- MolClass ID
- 33693
- InChIKey
- WFCWTIXSLGAZTA-UHFFFAOYSA-N
- Canonical SMILES
- Nc2c3C(=O)OC(=Cc3(nn2(c1ccccc1)))c4ccccc4
- Standard InChI
- InChI=1S/C18H13N3O2/c19-17-16-14(20-21(17)13-9-5-2-6-10-13)11-15(23-18(16)22)12-7-3-1-4-8-12/h1-11H,19H2
- Stored Murcko scaffold
- n1c2C=C(O[CH]c2cn1-c3ccccc3)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.
- 17401126#37470
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.961
- 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 · 17401205
Mitochondrial Fusion
Dataset #19 · 17401205