Molecule card · MolClass #25878
858033
858033: 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
- 858033Antifungal Pump Inhibitors · compound_name858033Mitochondrial Fusion · compound_name
- MolClass ID
- 25878
- InChIKey
- SVIFFIZIVQFEFR-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC2(CCCN1C(=O)CSC12)(CCS3))
- Standard InChI
- InChI=1S/C13H21NOS2/c1-12(2)9-13(5-7-17-12)4-3-6-14-10(15)8-16-11(13)14/h11H,3-9H2,1-2H3
- Stored Murcko scaffold
- S1CCC2(CC1)CCCN3[CH]CSC32
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.643
- 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 · 858033
Mitochondrial Fusion
Dataset #19 · 858033