Molecule card · MolClass #29617

49677794

49677794: 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: 49677794Antifungal Pump Inhibitors · compound_name
MolClass ID: 29617
InChIKey: LXGVYPODYWQUAR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3nc2CSCc2c3(NC(=O)CCCCl)
Standard InChI: InChI=1S/C16H18ClN3O2S/c1-22-12-6-4-11(5-7-12)20-16(18-15(21)3-2-8-17)13-9-23-10-14(13)19-20/h4-7H,2-3,8-10H2,1H3,(H,18,21)
Stored Murcko scaffold: n1c2c(cn1-c3ccccc3)CSC2

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.

1175664#15692
4248972#28353
49649222#33732
7971441#47984
CCC(CC)C(=O)Nc1n(nc2CS(=O)(=O)Cc21)c1ccc(Cl)cc1#151714

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 81.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.853 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.844; 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 · 49677794