Molecule card · MolClass #27720
14728323
14728323: 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
- 14728323Antifungal Pump Inhibitors · compound_name14728323Mitochondrial Fusion · compound_name
- MolClass ID
- 27720
- InChIKey
- LZLDNROIGJCFHP-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC2(C)(OC(=O)C(CCSC)N2(C(N1)=S)))
- Standard InChI
- InChI=1S/C12H20N2O2S2/c1-11(2)7-12(3)14(10(17)13-11)8(5-6-18-4)9(15)16-12/h8H,5-7H2,1-4H3,(H,13,17)
- Stored Murcko scaffold
- O1[CH]CN2[CH]NCCC12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.414
- 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 · 14728323
Mitochondrial Fusion
Dataset #19 · 14728323