Structure of molecule 1940

Molecule card · MolClass #1940

Timolol maleate salt

Timolol maleate salt: 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
Timolol maleate saltFlucanozole Synergizer · compound_name
103171578Liver Toxcicity · compound_name
855659Mitochondrial Fusion · compound_name
MolClass ID
1940
InChIKey
BLJRIMJGRPQVNF-JTQLQIEISA-N
Canonical SMILES
CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2
Standard InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
Stored Murcko scaffold
n1snc(c1)N2CCOCC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
107.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.277
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 · Timolol maleate salt

  • Ames Categorization

    Dataset #6 · 26921-17-5

  • Liver Toxcicity

    Dataset #17 · 103171578

  • Mitochondrial Fusion

    Dataset #19 · 855659