Structure of molecule 1268

Molecule card · MolClass #1268

saquinavir

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

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
saquinavirCaco2 Penetration · compound_name
Saquinavir mesylateFlucanozole Synergizer · compound_name
SaquinavirBlood Brain Barrier · compound_name
103179606Liver Toxcicity · compound_name
MolClass ID
1268
InChIKey
QWAXKHKRTORLEM-UGJKXSETSA-N
Canonical SMILES
CC(C)(C)NC(=O)C4CC5CCCCC5(CN4(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c2ccc3ccccc3(n2)))
Standard InChI
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
Stored Murcko scaffold
n1c(ccc2ccccc12)[CH]NC[CH]NC(Cc3ccccc3)CCN4CCC5CCCCC5C4

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
166.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
670.842 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.834
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.

  • Caco2 Penetration

    Dataset #2 · saquinavir

  • Flucanozole Synergizer

    Dataset #3 · Saquinavir mesylate

  • Blood Brain Barrier

    Dataset #7 · Saquinavir

  • Liver Toxcicity

    Dataset #17 · 103179606

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM698