Molecule card · MolClass #4244
86334-97-6
86334-97-6: 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
- 4244
- InChIKey
- IKAAEAIINMTXAH-UHFFFAOYSA-N
- Canonical SMILES
- O=NN(CC1(O)(CCC(O)C(O)C1(O)))C(Cc2ccccc2)C(=O)O
- Standard InChI
- InChI=1S/C16H22N2O7/c19-12-6-7-16(24,14(21)13(12)20)9-18(17-25)11(15(22)23)8-10-4-2-1-3-5-10/h1-5,11-14,19-21,24H,6-9H2,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)CCNCC2CCCCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.989
- 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 · 86334-97-6