Molecule card · MolClass #6398
91897-48-2
91897-48-2: 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
- 6398
- InChIKey
- INGYAWPTEWYFHI-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn4cc2CC1C(C=C(CO)CN1(C))c3cccc4(c23)
- Standard InChI
- InChI=1S/C19H22N2O/c1-3-7-21-11-14-9-18-16(8-13(12-22)10-20(18)2)15-5-4-6-17(21)19(14)15/h3-6,8,11,16,18,22H,1,7,9-10,12H2,2H3
- 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
- 89930-59-6#7116
- 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.071
- 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 · 91897-48-2