Molecule card · MolClass #30567

47195221

47195221: 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: 47195221Antifungal Pump Inhibitors · compound_name
MolClass ID: 30567
InChIKey: OBQYWIYVJGPBCO-UHFFFAOYSA-N
Canonical SMILES: COc3cc(C2NC(=O)NC(c1ccccc1)=C2(C(C)=O))c(c(c3(O))Br)Br
Standard InChI: InChI=1S/C19H16Br2N2O4/c1-9(24)13-16(10-6-4-3-5-7-10)22-19(26)23-17(13)11-8-12(27-2)18(25)15(21)14(11)20/h3-8,17,25H,1-2H3,(H2,22,23,26)
Stored Murcko scaffold: c1ccc(cc1)C2=CC(N[CH]N2)c3ccccc3

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.

24830294#45903
CCOC(=O)C1C(NC(=O)NC=1c1ccccc1)c1cccc(OC)c1OC#152486

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.149 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.303; 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 · 47195221