Structure of molecule 2073

Molecule card · MolClass #2073

GENTIAN VIOLET

GENTIAN VIOLET: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
GENTIAN VIOLETCompound accumulation in C. elegans · compound_name
11057HSP90 PPI Inhibition · compound_name
103254526Liver Toxcicity · compound_name
MolClass ID
2073
InChIKey
LGLFFNDHMLKUMI-UHFFFAOYSA-N
Canonical SMILES
CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
Standard InChI
InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
Stored Murcko scaffold
[CH]1C=CC(C=C1)=C(c2ccccc2)c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
9.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.527 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.48
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 · 8.87790053850962

  • HSP90 PPI Inhibition

    Dataset #9 · 11057

  • BetaCell Transdifferentiation

    Dataset #11 · 704

  • Liver Toxcicity

    Dataset #17 · 103254526