Molecule card · MolClass #32491

22405062

22405062: 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: 22405062Antifungal Pump Inhibitors · compound_name
MolClass ID: 32491
InChIKey: CXVJKQUOGCFXSP-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(NC1=NCCCS1)c(C)c2(C)
Standard InChI: InChI=1S/C13H18N2S/c1-9-5-6-12(11(3)10(9)2)15-13-14-7-4-8-16-13/h5-6H,4,7-8H2,1-3H3,(H,14,15)
Stored Murcko scaffold: N1=C(SCCC1)Nc2ccccc2

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.

LOPAC 00160#1164
Cl.Cc1cccc(C)c1NC1SCCCN=1#153656

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.445; 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 · 22405062