Molecule card · MolClass #25755

24810027

24810027: 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: 24810027Antifungal Pump Inhibitors · compound_name
MolClass ID: 25755
InChIKey: PNKODEMNTXNOPE-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCOCN1C=NN2C(=O)C(=C(C)N=C12)Br
Standard InChI: InChI=1S/C11H13BrN4O4/c1-7-9(12)10(18)16-11(14-7)15(5-13-16)6-19-3-4-20-8(2)17/h5H,3-4,6H2,1-2H3
Stored Murcko scaffold: N=1C=C[CH]N2N=CNC12

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.

000A-0413#24496
24810647#35552

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.149 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.509; 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 · 24810027