Molecule card · MolClass #28009
17432746
17432746: 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
- 17432746Antifungal Pump Inhibitors · compound_name17432746Mitochondrial Fusion · compound_name
- MolClass ID
- 28009
- InChIKey
- PRLVLEBEIFWTMG-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C1(C)(CCC4(CC1(=O))(C(=O)Nc2ccccc2n3cccc3)))
- Standard InChI
- InChI=1S/C21H24N2O2/c1-19(2)20(3)10-11-21(19,14-17(20)24)18(25)22-15-8-4-5-9-16(15)23-12-6-7-13-23/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,25)
- Stored Murcko scaffold
- c1ccc(c(c1)N[CH]C23C[CH]C(CC2)C3)-n4cccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.895
- 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 · 17432746
Mitochondrial Fusion
Dataset #19 · 17432746