Molecule card · MolClass #31849

14724817

14724817: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14724817Antifungal Pump Inhibitors · compound_name
14724817Mitochondrial Fusion · compound_name
MolClass ID: 31849
InChIKey: SOCOMGZVYZHSDB-UHFFFAOYSA-N
Canonical SMILES: CCCC1CC(C)(OC1(=O))c3csc(Nc2ccc(cc2)OCC)n3
Standard InChI: InChI=1S/C19H24N2O3S/c1-4-6-13-11-19(3,24-17(13)22)16-12-25-18(21-16)20-14-7-9-15(10-8-14)23-5-2/h7-10,12-13H,4-6,11H2,1-3H3,(H,20,21)
Stored Murcko scaffold: n1c(scc1C2O[CH]CC2)Nc3ccccc3

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.

1610332#15701
CCOc1ccc(Nc2scc(n2)C2(C)CC(CC(C)C)C(=O)O2)cc1#150957
CC(C)CC1CC(C)(OC1=O)c1csc(Nc2ccccc2)n1#151342
CC1(CCC(=O)O1)c1csc(Nc2ccccc2Cl)n1#151343
CCOC(=O)C1(CC)CC(C)(OC1=O)c1csc(Nc2ccc(C)cc2)n1#152452

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.019; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 14724817
Mitochondrial Fusion
Dataset #19 · 14724817