Structure of molecule 9233

Molecule card · MolClass #9233

Ritonavir

Ritonavir: 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
RitonavirBlood Brain Barrier · compound_name
103244854Liver Toxcicity · compound_name
26719904Mitochondrial Fusion · compound_name
MolClass ID
9233
InChIKey
NCDNCNXCDXHOMX-XGKFQTDJSA-N
Canonical SMILES
CC(C)C(NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NC(Cc2ccccc2)CC(O)C(Cc3ccccc3)NC(=O)OCc4cncs4
Standard InChI
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
Stored Murcko scaffold
n1csc(c1)CO[CH]NC(Cc2ccccc2)CCC(N[CH]CN[CH][N]Cc3ncsc3)Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
22
CDK 2.12 · 2026-08-19
Topological polar surface area
202.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
720.948 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.981
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 · Ritonavir

  • Liver Toxcicity

    Dataset #17 · 103244854

  • Mitochondrial Fusion

    Dataset #19 · 26719904