Structure of molecule 2111

Molecule card · MolClass #2111

HOMIDIUM BROMIDE

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
HOMIDIUM BROMIDECompound accumulation in C. elegans · compound_name
MolClass ID
2111
InChIKey
QTANTQQOYSUMLC-UHFFFAOYSA-O
Canonical SMILES
CC[n+]3c4cc(N)ccc4(c1ccc(N)cc1c3(c2ccccc2))
Standard InChI
InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
Stored Murcko scaffold
c1ccc(cc1)-c2[nH+]c3ccccc3c4ccccc42

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
55.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
314.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.68
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.

  • Compound accumulation in C. elegans

    Dataset #4 · -1.21887974411831

  • Ames Categorization

    Dataset #6 · 1239-45-8

  • Auto-fluorescence Prediction

    Dataset #13 · 1520