Molecule card · MolClass #32565
4263818
4263818: 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
- 4263818Antifungal Pump Inhibitors · compound_name4263818Mitochondrial Fusion · compound_name
- MolClass ID
- 32565
- InChIKey
- IQPNHGXWHUTQLQ-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C=1CN(CNC=1N(C)C2(=O))Cc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C16H18N4O4/c1-18-14-11(15(21)19(2)16(18)22)7-20(8-17-14)6-10-3-4-12-13(5-10)24-9-23-12/h3-5,17H,6-9H2,1-2H3
- Stored Murcko scaffold
- n1cnc2NCN(Cc3ccc4OCOc4c3)Cc2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.379
- 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 · 4263818
Mitochondrial Fusion
Dataset #19 · 4263818