Molecule card · MolClass #34419

49645455

49645455: 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: 49645455Antifungal Pump Inhibitors · compound_name
MolClass ID: 34419
InChIKey: SSDANWONHVJNPV-NVMNQCDNSA-N
Canonical SMILES: O=C(O)c1cc(ccc1Cl)c5ccc(C=C3C(=O)n2c4cc(ccc4(nc2S3))Br)o5
Standard InChI: InChI=1S/C21H10BrClN2O4S/c22-11-2-5-15-16(8-11)25-19(26)18(30-21(25)24-15)9-12-3-6-17(29-12)10-1-4-14(23)13(7-10)20(27)28/h1-9H,(H,27,28)/b18-9-
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
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: 501.738 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.503; 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 · 49645455