Molecule card · MolClass #27167

14718772

14718772: 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: 14718772Antifungal Pump Inhibitors · compound_name
MolClass ID: 27167
InChIKey: YNFYEMFKKJEEPF-QBFSEMIESA-N
Canonical SMILES: CCN1C(C)=CSC1(=NC(NCC(=C)C)=S)
Standard InChI: InChI=1S/C11H17N3S2/c1-5-14-9(4)7-16-11(14)13-10(15)12-6-8(2)3/h7H,2,5-6H2,1,3-4H3,(H,12,15)/b13-11-
Stored Murcko scaffold: S1C=CN[CH]1

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.

1332-0020#24502
844212#26234
22409588#46249

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 255.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.062; 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 · 14718772