Molecule card · MolClass #34342

49679278

49679278: 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: 49679278Antifungal Pump Inhibitors · compound_name
MolClass ID: 34342
InChIKey: UYYLCRHWINADHX-RGVLZGJSSA-N
Canonical SMILES: Cc4cc5nc3n(C(=O)C(=Cc1ccc(o1)c2ccccc2(C(=O)O))S3)c5(cc4(C))
Standard InChI: InChI=1S/C23H16N2O4S/c1-12-9-17-18(10-13(12)2)25-21(26)20(30-23(25)24-17)11-14-7-8-19(29-14)15-5-3-4-6-16(15)22(27)28/h3-11H,1-2H3,(H,27,28)/b20-11+
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
49645455#34419
26671137#34527
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: 416.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.957; 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 · 49679278