Molecule card · MolClass #1942

Alcuronium chloride

Alcuronium chloride: 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: Alcuronium chlorideFlucanozole Synergizer · compound_name
MolClass ID: 1942
InChIKey: MUQUYTSLDVKIOF-IAHIZQRTSA-N
Canonical SMILES: C=CC[N+]67(CCC59(c1ccccc1N8C=C%10C2CC3C%11(CC[N+]3(CC=C)(CC2(=CCO)))(c4ccccc4N(C=C(C(CC56)C(=CCO)C7)C89)C%10%11)))
Standard InChI: InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13+,30-14+,33-25?,34-26?/t31-,32-,39-,40-,41?,42?,43+,44+,47-,48-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)N3C=C4C5[CH]C[NH+]6CCC7(c8ccccc8N(C=C9C%10[CH]C[NH+]%11CCC2(C93)C%11C%10)C47)C6C5

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.

[ClH-].[ClH-].OCC=C1C[N+]2(CCC34C2CC1C1=CN2C5C(=CN(C13)c1ccccc14)C1CC3C5(CC[N+]3(CC=C)CC1=CCO)c1ccccc21)CC=C#155099

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 46.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 666.895 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.902; 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.

Flucanozole Synergizer
Dataset #3 · Alcuronium chloride