Molecule card · MolClass #34452

49825414

49825414: 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: 49825414Antifungal Pump Inhibitors · compound_name
MolClass ID: 34452
InChIKey: LALCDJCLSWCKCF-UNOMPAQXSA-N
Canonical SMILES: COc1ccc(cc1(OC))C=C3C(=O)N(CCCC(=O)Nc2cccc(c2)C(=O)O)C(=S)S3
Standard InChI: InChI=1S/C23H22N2O6S2/c1-30-17-9-8-14(11-18(17)31-2)12-19-21(27)25(23(32)33-19)10-4-7-20(26)24-16-6-3-5-15(13-16)22(28)29/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,24,26)(H,28,29)/b19-12-
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)CCC[CH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.295; 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 · 49825414