Molecule card · MolClass #7116
89930-59-6
89930-59-6: 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
- MolClass ID
- 7116
- InChIKey
- BHVLXRUVIPEIKP-UHFFFAOYSA-N
- Canonical SMILES
- CCCn4cc2CC1C(C=C(C)CN1(C))c3cccc4(c23)
- Standard InChI
- InChI=1S/C19H24N2/c1-4-8-21-12-14-10-18-16(9-13(2)11-20(18)3)15-6-5-7-17(21)19(14)15/h5-7,9,12,16,18H,4,8,10-11H2,1-3H3
- Stored Murcko scaffold
- c1cc2[nH]cc3c2c(c1)C4C=CCNC4C3
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.
- LOPAC 00244#91
- 101328-75-0#3710
- 548-42-5#5096
- 91897-48-2#6398
- 89930-59-6#7593
- 91897-48-2#8431
- 101328-75-0#8494
- 548-42-5#9028
- 49648331#25734
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 8.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.274
- 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.
Toxicity Benchmark
Dataset #5 · 89930-59-6