Molecule card · MolClass #31407

14735141

14735141: 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: 14735141Antifungal Pump Inhibitors · compound_name
MolClass ID: 31407
InChIKey: CIEPWXMKBGEIJV-CAOOACKPSA-N
Canonical SMILES: COc2ccc(O)c(C=Nc1c(C#N)c(C)c(C)s1)c2
Standard InChI: InChI=1S/C15H14N2O2S/c1-9-10(2)20-15(13(9)7-16)17-8-11-6-12(19-3)4-5-14(11)18/h4-6,8,18H,1-3H3/b17-8+
Stored Murcko scaffold: N(=Cc1ccccc1)c2sccc2

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.

3117603#17940
22409893#30646
24829388#31350

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.99; 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 · 14735141