Molecule card · MolClass #34527

26671137

26671137: 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: 26671137Antifungal Pump Inhibitors · compound_name
MolClass ID: 34527
InChIKey: IHXPBZYKWITPFM-WOJGMQOQSA-N
Canonical SMILES: O=C(O)c1cccc(c1)c5ccc(C=C3C(=O)n2c4ccccc4(nc2S3))o5
Standard InChI: InChI=1S/C21H12N2O4S/c24-19-18(28-21-22-15-6-1-2-7-16(15)23(19)21)11-14-8-9-17(27-14)12-4-3-5-13(10-12)20(25)26/h1-11H,(H,25,26)/b18-11+
Stored Murcko scaffold: n1c2ccccc2n3[CH]C(Sc13)=Cc4oc(cc4)-c5ccccc5

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.

1975872#15216
1666423#15457
49679608#34340
49679500#34341
49679278#34342
49645455#34419
24823311#47702

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 110.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.083; 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 · 26671137