Molecule card · MolClass #1860

Atracurium besylate

Atracurium besylate: 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: Atracurium besylateFlucanozole Synergizer · compound_name
MolClass ID: 1860
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))CC5c6cc(OC)c(cc6(CC[N+]5(C)(CCC(=O)OCCCCCOC(=O)CC[N+]4(C)(CCc2cc(OC)c(cc2C4(Cc3ccc(OC)c(c3)OC))OC))))OC
Standard InChI: InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
Stored Murcko scaffold: O([CH]CC[NH+]1CCc2ccccc2C1Cc3ccccc3)CCCCCO[CH]CC[NH+]4CCc5ccccc5C4Cc6ccccc6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 26; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 929.147 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.436; 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 · Atracurium besylate