Molecule card · MolClass #11753
3214546
3214546: 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
- 11753
- InChIKey
- VSNYGIRSIVYYCS-GZTJUZNOSA-N
- Canonical SMILES
- ONC(=O)CCCCCC(=O)NN=Cc1ccc2OCCc2(c1)
- Standard InChI
- InChI=1S/C16H21N3O4/c20-15(4-2-1-3-5-16(21)19-22)18-17-11-12-6-7-14-13(10-12)8-9-23-14/h6-7,10-11,22H,1-5,8-9H2,(H,18,20)(H,19,21)/b17-11+
- Stored Murcko scaffold
- O1c2ccccc2CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.732
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3214546