Structure of molecule 4629

Molecule card · MolClass #4629

64-17-5

64-17-5: molecular structure, identifiers, source datasets and 1 saved model results in MolClass.

4 source records · 1 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
EthanolBlood Brain Barrier · compound_name
103176346Liver Toxcicity · compound_name
MolClass ID
4629
InChIKey
LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Canonical SMILES
CCO
Standard InChI
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
Stored Murcko scaffold
Not recorded

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

No scaffold is recorded for the current calculation version. This can mean an acyclic structure or an incomplete calculation; it does not mean outside the model domain.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
1
CDK 2.12 · 2026-09-24
Hydrogen bond donors
1
CDK 2.12 · 2026-09-24
Rotatable bonds
0
CDK 2.12 · 2026-09-24
Topological polar surface area
20.23 Ų
CDK 2.12 · 2026-09-24
Molecular weight
46.069 g/mol
CDK 2.12 · 2026-09-24
XLogP
-0.076
CDK 2.12 · 2026-09-24

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
95.7%
Applicability domain
Undetermined
Scaffold similarity
Not recorded

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 64-17-5

  • Ames Categorization

    Dataset #6 · 64-17-5

  • Blood Brain Barrier

    Dataset #7 · Ethanol

  • Liver Toxcicity

    Dataset #17 · 103176346