Molecule card · MolClass #28758
24780905
24780905: 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
- 24780905Antifungal Pump Inhibitors · compound_name24780905Mitochondrial Fusion · compound_name
- MolClass ID
- 28758
- InChIKey
- MEBZGLZNIWIHGA-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCc1cc(O)c3c(c1)OC(=O)C=2CN(C)CCC=23
- Standard InChI
- InChI=1S/C18H23NO3/c1-3-4-5-6-12-9-15(20)17-13-7-8-19(2)11-14(13)18(21)22-16(17)10-12/h9-10,20H,3-8,11H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C2=C(c3ccccc13)CCNC2
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
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.483
- 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 · 24780905
Mitochondrial Fusion
Dataset #19 · 24780905