Molecule card · MolClass #21470
3051
3051: 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
- 21470
- InChIKey
- JZQMYIAZEQXBCB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1CCNCC1)C2=Cc3cc(ccc3(OC2(=O)))CCl
- Standard InChI
- InChI=1S/C16H16ClNO4/c17-9-10-1-2-14-11(7-10)8-13(16(20)22-14)15(19)21-12-3-5-18-6-4-12/h1-2,7-8,12,18H,3-6,9H2
- Stored Murcko scaffold
- O1[CH]C([CH]OC2CCNCC2)=Cc3ccccc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.756 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.248
- 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.
Thrombin Molecule Binding
Dataset #14 · 3051