Molecule card · MolClass #33356
3714500
3714500: 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
- 3714500Antifungal Pump Inhibitors · compound_name3714500Mitochondrial Fusion · compound_name
- MolClass ID
- 33356
- InChIKey
- UGVAQPSDWKEPHE-UHFFFAOYSA-N
- Canonical SMILES
- CCC(c2nnc(n2(CCN1CCOCC1))SCCNCCO)N(C)C
- Standard InChI
- InChI=1S/C17H34N6O2S/c1-4-15(21(2)3)16-19-20-17(26-14-6-18-5-11-24)23(16)8-7-22-9-12-25-13-10-22/h15,18,24H,4-14H2,1-3H3
- Stored Murcko scaffold
- n1ncn(c1)CCN2CCOCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.043
- 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 · 3714500
Mitochondrial Fusion
Dataset #19 · 3714500