Molecule card · MolClass #29598
7973411
7973411: 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
- 7973411Antifungal Pump Inhibitors · compound_name7973411Mitochondrial Fusion · compound_name
- MolClass ID
- 29598
- InChIKey
- MZCKZCYQTUGAAX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CP(=O)(c1ccccc1)c2ccccc2)Nn3cnnc3
- Standard InChI
- InChI=1S/C16H15N4O2P/c21-16(19-20-12-17-18-13-20)11-23(22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,19,21)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]CP(c2ccccc2)c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.558
- 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 · 7973411
Mitochondrial Fusion
Dataset #19 · 7973411