Molecule card · MolClass #32154
852511
852511: 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
- 852511Antifungal Pump Inhibitors · compound_name852511Mitochondrial Fusion · compound_name
- MolClass ID
- 32154
- InChIKey
- LYOMNIBWARIBRS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)c(cc2OC4(CCCCC4(Oc23))N5CCOCC5)N6CCOCC6
- Standard InChI
- InChI=1S/C24H30N2O4/c1-2-6-19-18(5-1)20(25-9-13-27-14-10-25)17-21-23(19)29-22-7-3-4-8-24(22,30-21)26-11-15-28-16-12-26/h1-2,5-6,17,22H,3-4,7-16H2
- Stored Murcko scaffold
- O1c2c(OC3(N4CCOCC4)CCCCC13)cc(c5ccccc25)N6CCOCC6
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.449
- 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 · 852511
Mitochondrial Fusion
Dataset #19 · 852511