Structure of molecule 9114

Molecule card · MolClass #9114

Indinavir

Indinavir: 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
IndinavirBlood Brain Barrier · compound_name
103179607Liver Toxcicity · compound_name
49681566Antifungal Pump Inhibitors · compound_name
MolClass ID
9114
InChIKey
CBVCZFGXHXORBI-PXQQMZJSSA-N
Canonical SMILES
CC(C)(C)NC(=O)C4CN(CCN4(CC(O)CC(Cc1ccccc1)C(=O)NC3C(O)Cc2ccccc23))CC5CCCNC5
Standard InChI
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
Stored Murcko scaffold
n1cccc(c1)CN2CCN(CC2)CCCC([CH]NC3c4ccccc4CC3)Cc5ccccc5

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
118.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
613.791 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.639
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 · Indinavir

  • Liver Toxcicity

    Dataset #17 · 103179607

  • Antifungal Pump Inhibitors

    Dataset #18 · 49681566