Molecule card · MolClass #13270
1185438
1185438: 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
- 13270
- InChIKey
- WSLSHSXFPNQGRU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)C(=O)N2CCOCC2)N3CCOCC3
- Standard InChI
- InChI=1S/C16H20N2O4/c19-15(17-5-9-21-10-6-17)13-1-2-14(4-3-13)16(20)18-7-11-22-12-8-18/h1-4H,5-12H2
- Stored Murcko scaffold
- O1CCN([CH]c2ccc(cc2)[CH]N3CCOCC3)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.316
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1185438