Molecule card · MolClass #29885

859682

859682: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 859682Antifungal Pump Inhibitors · compound_name
859682Mitochondrial Fusion · compound_name
MolClass ID: 29885
InChIKey: QWECBWLQUCGEJG-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)C1=COC(=O)C(=C1)Br
Standard InChI: InChI=1S/C10H13BrN2O3/c1-13(2)4-3-12-9(14)7-5-8(11)10(15)16-6-7/h5-6H,3-4H2,1-2H3,(H,12,14)
Stored Murcko scaffold: O1[CH]C=CC=C1

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.

24812738#26490
26665422#27052
3716039#27124
24817071#29334
24785298#36232
24785300#36767
24781454#37194
17401646#37688
4263285#37972
14740101#37973
17388004#47466

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.126 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.347; 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 · 859682
Mitochondrial Fusion
Dataset #19 · 859682