Molecule card · MolClass #26817

24779632

24779632: 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: 24779632Antifungal Pump Inhibitors · compound_name
MolClass ID: 26817
InChIKey: MNUFFMKSXHKEPW-UHFFFAOYSA-N
Canonical SMILES: CCOc1cnc(o1)C(=O)NNC(=O)C(C(C)C)Br
Standard InChI: InChI=1S/C11H16BrN3O4/c1-4-18-7-5-13-11(19-7)10(17)15-14-9(16)8(12)6(2)3/h5-6,8H,4H2,1-3H3,(H,14,16)(H,15,17)
Stored Murcko scaffold: n1cocc1

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.

1952271#11571
3011271#15053
26666835#30986

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.166 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.501; 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 · 24779632