Molecule card · MolClass #33675
7977302
7977302: 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
- 7977302Antifungal Pump Inhibitors · compound_name7977302Mitochondrial Fusion · compound_name
- MolClass ID
- 33675
- InChIKey
- IWYXWURLAYUHIG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2CN1CN(CC(C1)(C2)C(=O)c3ccccc3)C(C)=O
- Standard InChI
- InChI=1S/C17H21N3O3/c1-13(21)19-9-17(16(23)15-6-4-3-5-7-15)8-18(11-19)12-20(10-17)14(2)22/h3-7H,8-12H2,1-2H3
- Stored Murcko scaffold
- [N]1CN2C[N]CC([CH]c3ccccc3)(C1)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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.368
- 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 · 7977302
Mitochondrial Fusion
Dataset #19 · 7977302