Molecule card · MolClass #30249

859071

859071: 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: 859071Antifungal Pump Inhibitors · compound_name
859071Mitochondrial Fusion · compound_name
MolClass ID: 30249
InChIKey: KSJUOOFNRNHBJM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))N4C(=O)CSC34(C(=O)Nc2ccccc23)
Standard InChI: InChI=1S/C18H16N2O4S/c1-23-14-8-7-11(9-15(14)24-2)20-16(21)10-25-18(20)12-5-3-4-6-13(12)19-17(18)22/h3-9H,10H2,1-2H3,(H,19,22)
Stored Murcko scaffold: S1C[CH]N(c2ccccc2)C13[CH]Nc4ccccc43

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.

1566887#16698
844936#43523
859129#45007

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: 93.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.237; 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 · 859071
Mitochondrial Fusion
Dataset #19 · 859071