Molecule card · MolClass #9168
Abacavir
Abacavir: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- AbacavirBlood Brain Barrier · compound_name
- MolClass ID
- 9168
- InChIKey
- MCGSCOLBFJQGHM-SCZZXKLOSA-N
- Canonical SMILES
- Nc3nc(NC1CC1)c4ncn(C2C=CC(CO)C2)c4(n3)
- Standard InChI
- InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3C=CCC3)c1NC4CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.253
- 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 · Abacavir