Molecule card · MolClass #32410

7975334

7975334: 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: 7975334Antifungal Pump Inhibitors · compound_name
MolClass ID: 32410
InChIKey: AANFFBFJGDXJBT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSC=1NC(=O)C(C(=O)OC)C(C=1(C#N))c2ccccc2Cl
Standard InChI: InChI=1S/C18H17ClN2O5S/c1-3-26-13(22)9-27-17-11(8-20)14(10-6-4-5-7-12(10)19)15(16(23)21-17)18(24)25-2/h4-7,14-15H,3,9H2,1-2H3,(H,21,23)
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.

7971610#28699
4251061#30170
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.858 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.911; 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 · 7975334