Molecule card · MolClass #28215
14742784
14742784: 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
- 14742784Antifungal Pump Inhibitors · compound_name14742784Mitochondrial Fusion · compound_name
- MolClass ID
- 28215
- InChIKey
- YOADNZAOIYUEEI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN3CN(c2ccc(cc2)Cl)C(=O)N(C3)n4cnnc4
- Standard InChI
- InChI=1S/C19H19ClN6O2/c1-28-18-8-2-15(3-9-18)10-23-13-25(17-6-4-16(20)5-7-17)19(27)26(14-23)24-11-21-22-12-24/h2-9,11-12H,10,13-14H2,1H3
- Stored Murcko scaffold
- n1ncn(c1)N2[CH]N(c3ccccc3)CN(Cc4ccccc4)C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.694
- 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 · 14742784
Mitochondrial Fusion
Dataset #19 · 14742784