Structure of molecule 1855

Molecule card · MolClass #1855

Mebeverine hydrochloride

Mebeverine hydrochloride: 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
Mebeverine hydrochlorideFlucanozole Synergizer · compound_name
MEBEVERINE HYDROCHLORIDECompound accumulation in C. elegans · compound_name
MolClass ID
1855
InChIKey
VYVKHNNGDFVQGA-UHFFFAOYSA-N
Canonical SMILES
CCN(CCCCOC(=O)c1ccc(OC)c(c1)OC)C(C)Cc2ccc(cc2)OC
Standard InChI
InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
Stored Murcko scaffold
O([CH]c1ccccc1)CCCCNCCc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
57.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.55 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.755
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Mebeverine hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -7.08428255396712