Molecule card · MolClass #30063
860933
860933: 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
- 860933Antifungal Pump Inhibitors · compound_name860933Mitochondrial Fusion · compound_name
- MolClass ID
- 30063
- InChIKey
- PEOVEFUTTKNYHF-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CO1)sc3NC(=NC(NCCCO)c23)SC)
- Standard InChI
- InChI=1S/C15H23N3O2S2/c1-15(2)7-9-10(8-20-15)22-13-11(9)12(16-5-4-6-19)17-14(18-13)21-3/h12,16,19H,4-8H2,1-3H3,(H,17,18)
- Stored Murcko scaffold
- N1=CNc2sc3c(c2C1)CCOC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.89
- 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 · 860933
Mitochondrial Fusion
Dataset #19 · 860933