Molecule card · MolClass #35155

17414224

17414224: 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: 17414224Antifungal Pump Inhibitors · compound_name
MolClass ID: 35155
InChIKey: MVMOMSLTZMMLJR-FMIVXFBMSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=Cc3nc2ccccc2s3
Standard InChI: InChI=1S/C17H16N2S/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+
Stored Murcko scaffold: n1c(sc2ccccc12)C=Cc3ccccc3

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.

24833756#34575
17414631#35154
24797755#48644
24823548#49119
14726392#51835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.985; 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 · 17414224