Structure of molecule 9185

Molecule card · MolClass #9185

Efavirenz

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

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
EfavirenzBlood Brain Barrier · compound_name
104234240Liver Toxcicity · compound_name
26719858Mitochondrial Fusion · compound_name
MolClass ID
9185
InChIKey
XPOQHMRABVBWPR-ZDUSSCGKSA-N
Canonical SMILES
O=C3Nc1ccc(cc1C(C#CC2CC2)(O3)C(F)(F)F)Cl
Standard InChI
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
Stored Murcko scaffold
C(#CC1CC1)C2O[CH]Nc3ccccc32

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.675 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.633
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.

  • Blood Brain Barrier

    Dataset #7 · Efavirenz

  • Liver Toxcicity

    Dataset #17 · 104234240

  • Mitochondrial Fusion

    Dataset #19 · 26719858