Molecule card · MolClass #29496
17408780
17408780: 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
- 17408780Antifungal Pump Inhibitors · compound_name17408780Mitochondrial Fusion · compound_name
- MolClass ID
- 29496
- InChIKey
- JSRKXRYSCMSCML-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4CCN(C(=O)c1ccccc1)C5CC2(C=CC(=O)C=C2)c(c3(OC))c45
- Standard InChI
- InChI=1S/C25H23NO4/c1-29-20-14-17-10-13-26(24(28)16-6-4-3-5-7-16)19-15-25(11-8-18(27)9-12-25)22(21(17)19)23(20)30-2/h3-9,11-12,14,19H,10,13,15H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CCc3cccc4c3C2CC54C=C[CH]C=C5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.503
- 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 · 17408780
Mitochondrial Fusion
Dataset #19 · 17408780