Molecule card · MolClass #12092
3556548
3556548: 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
- 12092
- InChIKey
- KJWWXHXJAYHBGD-ZEQRLZLVSA-N
- Canonical SMILES
- COC(=O)C2N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCOC(=O)NCCCCCC(=O)NO
- Standard InChI
- InChI=1S/C27H33N3O8/c1-35-26(32)23-24(19-9-4-2-5-10-19)38-25(29-23)20-12-14-21(15-13-20)36-17-8-18-37-27(33)28-16-7-3-6-11-22(31)30-34/h2,4-5,9-10,12-15,23-24,34H,3,6-8,11,16-18H2,1H3,(H,28,33)(H,30,31)/t23-,24-/m0/s1
- Stored Murcko scaffold
- N1=C(OC(c2ccccc2)C1)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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 18
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 527.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.843
- 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 · 3556548