Structure of molecule 1401

Molecule card · MolClass #1401

Emetine dihydrochloride

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

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Emetine dihydrochlorideFlucanozole Synergizer · compound_name
3068143P.falciparum Sensitivity · compound_name
855836Mitochondrial Fusion · compound_name
MolClass ID
1401
InChIKey
AUVVAXYIELKVAI-CKBKHPSWSA-N
Canonical SMILES
CCC4CN5CCc1cc(OC)c(cc1C5(CC4(CC3NCCc2cc(OC)c(cc23)OC)))OC
Standard InChI
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
Stored Murcko scaffold
c1ccc2c(c1)CCNC2CC3CCN4CCc5ccccc5C4C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
52.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
480.64 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.349
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 · Emetine dihydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 3068143

  • BetaCell Transdifferentiation

    Dataset #11 · 2081037

  • Mitochondrial Fusion

    Dataset #19 · 855836