Molecule card · MolClass #3173
64201-63-4
64201-63-4: 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
- 3173
- InChIKey
- SMIMBJWOGCTHGZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1OC(C(O)C(O)C1(O))N(O)c2ccc(cc2)c3ccccc3
- Standard InChI
- InChI=1S/C18H19NO7/c20-13-14(21)16(18(23)24)26-17(15(13)22)19(25)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-17,20-22,25H,(H,23,24)
- Stored Murcko scaffold
- O1CCCCC1Nc2ccc(cc2)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.64
- 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 · 64201-63-4