Molecule card · MolClass #29466

26730380

26730380: 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: 26730380Antifungal Pump Inhibitors · compound_name
MolClass ID: 29466
InChIKey: BVEYMVRXRNMYHP-UHFFFAOYSA-N
Canonical SMILES: CSCC(O)CN1NC(=O)c2cc(c(cc2(C1(=O)))Cl)Cl
Standard InChI: InChI=1S/C12H12Cl2N2O3S/c1-20-5-6(17)4-16-12(19)8-3-10(14)9(13)2-7(8)11(18)15-16/h2-3,6,17H,4-5H2,1H3,(H,15,18)
Stored Murcko scaffold: [N]1[CH]c2ccccc2[CH]N1

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.

7973347#41111
844838#42515
850039#42535
24840725#42797
859654#45348

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.208 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.36; 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 · 26730380