Molecule card · MolClass #30864
24814033
24814033: 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
- 24814033Antifungal Pump Inhibitors · compound_name24814033Mitochondrial Fusion · compound_name
- MolClass ID
- 30864
- InChIKey
- MLQFWHLNVVMKIO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN2CN(CSC2=S)C3CCCC3
- Standard InChI
- InChI=1S/C16H22N2OS2/c1-19-15-8-6-13(7-9-15)10-17-11-18(12-21-16(17)20)14-4-2-3-5-14/h6-9,14H,2-5,10-12H2,1H3
- Stored Murcko scaffold
- S1[CH]N(Cc2ccccc2)CN(C1)C3CCCC3
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
- 2
- 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
- 73.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.663
- 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 · 24814033
Mitochondrial Fusion
Dataset #19 · 24814033