Molecule card · MolClass #32888
7973791
7973791: 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
- 7973791Antifungal Pump Inhibitors · compound_name7973791Mitochondrial Fusion · compound_name
- MolClass ID
- 32888
- InChIKey
- ITUQMZDHPCNKEZ-UHFFFAOYSA-N
- Canonical SMILES
- OC=3CC(CC4=Nc1ccccc1N5C(=O)c2ccccc2C5(C=34))c6ccco6
- Standard InChI
- InChI=1S/C24H18N2O3/c27-20-13-14(21-10-5-11-29-21)12-18-22(20)23-15-6-1-2-7-16(15)24(28)26(23)19-9-4-3-8-17(19)25-18/h1-11,14,23,27H,12-13H2
- Stored Murcko scaffold
- N=1c2ccccc2N3[CH]c4ccccc4C3C5=CCC(c6occc6)CC15
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.225
- 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 · 7973791
Mitochondrial Fusion
Dataset #19 · 7973791