Molecule card · MolClass #1751
Bupivacaine hydrochloride
Bupivacaine hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Bupivacaine hydrochlorideFlucanozole Synergizer · compound_name103304083Liver Toxcicity · compound_name
- MolClass ID
- 1751
- InChIKey
- LEBVLXFERQHONN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN2CCCCC2(C(=O)Nc1c(C)cccc1(C))
- Standard InChI
- InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2NCCCC2
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.
- 1567575#18077
- 103301299#25317
- 863120#35466
- Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C#155428
- Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl#155967
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.57
- 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.
Flucanozole Synergizer
Dataset #3 · Bupivacaine hydrochloride
Liver Toxcicity
Dataset #17 · 103304083