Molecule card · MolClass #35407

4256749

4256749: 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: 4256749Antifungal Pump Inhibitors · compound_name
MolClass ID: 35407
InChIKey: GDNUVZBHSYAVRV-UHFFFAOYSA-N
Canonical SMILES: CC1CCc4c(C1)sc(NC(=O)c3ccc(Cn2cc(cn2)Br)o3)c4(C(N)=O)
Standard InChI: InChI=1S/C19H19BrN4O3S/c1-10-2-4-13-15(6-10)28-19(16(13)17(21)25)23-18(26)14-5-3-12(27-14)9-24-8-11(20)7-22-24/h3,5,7-8,10H,2,4,6,9H2,1H3,(H2,21,25)(H,23,26)
Stored Murcko scaffold: n1cccn1Cc2oc(cc2)[CH]Nc3sc4c(c3)CCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.517; 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 · 4256749