Molecule card · MolClass #31194

14734718

14734718: 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: 14734718Antifungal Pump Inhibitors · compound_name
MolClass ID: 31194
InChIKey: IZHRWUGDZYWBNQ-ZCXUNETKSA-N
Canonical SMILES: C#CCN3C(=NC(=O)c1cccs1)Sc2cccc(OCC)c23
Standard InChI: InChI=1S/C17H14N2O2S2/c1-3-10-19-15-12(21-4-2)7-5-8-13(15)23-17(19)18-16(20)14-9-6-11-22-14/h1,5-9,11H,4,10H2,2H3/b18-17-
Stored Murcko scaffold: N([CH]c1sccc1)=C2Sc3ccccc3N2

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.

2068448#18446
17514752#50362

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 95.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.868; 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 · 14734718