Molecule card · MolClass #33245
3717498
3717498: 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
- 3717498Antifungal Pump Inhibitors · compound_name3717498Mitochondrial Fusion · compound_name
- MolClass ID
- 33245
- InChIKey
- XKIPTISEZUPGTF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3=CC(c2ccc(cc2)Cl)n4cnnc4(N3)
- Standard InChI
- InChI=1S/C19H17ClN4O2/c1-25-17-8-5-13(9-18(17)26-2)15-10-16(12-3-6-14(20)7-4-12)24-11-21-23-19(24)22-15/h3-11,16H,1-2H3,(H,22,23)
- Stored Murcko scaffold
- n1nc2NC(=CC(c3ccccc3)n2c1)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
- 3
- 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
- 61.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.846
- 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 · 3717498
Mitochondrial Fusion
Dataset #19 · 3717498