Molecule card · MolClass #29548

49666118

49666118: 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: 49666118Antifungal Pump Inhibitors · compound_name
MolClass ID: 29548
InChIKey: SJKDGTMOKHTUOV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3c1CSCn1c(c2ccc(F)cc2)c3(C(=O)OC)
Standard InChI: InChI=1S/C16H14FNO4S/c1-21-15(19)12-11-7-23-8-18(11)14(13(12)16(20)22-2)9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3
Stored Murcko scaffold: S1Cc2ccc(-c3ccccc3)n2C1

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.

14730613#29204
49666626#30432
24819921#37707
14730609#38123
14729229#38128
24820121#39425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.056; 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 · 49666118