Molecule card · MolClass #34225

49819787

49819787: 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: 49819787Antifungal Pump Inhibitors · compound_name
MolClass ID: 34225
InChIKey: BXTSQTYWLZXMSL-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1cccs1)C(=O)C(CCSC)NC(=O)c2ccccc2Cl
Standard InChI: InChI=1S/C18H21ClN2O2S2/c1-21(12-13-6-5-10-25-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-8,10,16H,9,11-12H2,1-2H3,(H,20,22)
Stored Murcko scaffold: [N]([CH]CN[CH]c1ccccc1)Cc2sccc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.957 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.632; 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 · 49819787