Molecule card · MolClass #28699

7971610

7971610: 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: 7971610Antifungal Pump Inhibitors · compound_name
MolClass ID: 28699
InChIKey: RIIWFUFDUQJMPA-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(ccc1(O))C2CC(=O)NC(=C2(C#N))SCC
Standard InChI: InChI=1S/C16H18N2O3S/c1-3-21-14-7-10(5-6-13(14)19)11-8-15(20)18-16(22-4-2)12(11)9-17/h5-7,11,19H,3-4,8H2,1-2H3,(H,18,20)
Stored Murcko scaffold: c1ccc(cc1)C2C=CN[CH]C2

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.

4251061#30170
7975334#32410
7969610#45874
7970300#47395
4242412#47612
7973616#47942
24821747#48449
3714847#48497

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.538; 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 · 7971610