Structure of molecule 1246

Molecule card · MolClass #1246

nevirapine

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

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
nevirapineCaco2 Penetration · compound_name
NevirapineBlood Brain Barrier · compound_name
103167682Liver Toxcicity · compound_name
865943Antifungal Pump Inhibitors · compound_name
MolClass ID
1246
InChIKey
NQDJXKOVJZTUJA-UHFFFAOYSA-N
Canonical SMILES
Cc4ccnc3c4(NC(=O)c1cccnc1N3(C2CC2))
Standard InChI
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
Stored Murcko scaffold
n1cccc2[CH]Nc3cccnc3N(c12)C4CC4

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
5
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
58.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
266.298 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.587
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 · nevirapine

  • Blood Brain Barrier

    Dataset #7 · Nevirapine

  • Liver Toxcicity

    Dataset #17 · 103167682

  • Antifungal Pump Inhibitors

    Dataset #18 · 865943