Molecule card · MolClass #29063

7978244

7978244: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7978244Antifungal Pump Inhibitors · compound_name
MolClass ID: 29063
InChIKey: LOCUWOGARRGULQ-UHFFFAOYSA-N
Canonical SMILES: CCSC(C)CC1CC(=O)CC(=O)C1
Standard InChI: InChI=1S/C11H18O2S/c1-3-14-8(2)4-9-5-10(12)7-11(13)6-9/h8-9H,3-7H2,1-2H3
Stored Murcko scaffold: [CH]1C[CH]CCC1

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.

1921116#16336
1922716#17173
17507369#29816
14724551#30154
24817049#31693
4263901#37294
14732512#42249

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 214.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.382; 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 · 7978244