Molecule card · MolClass #12361

3652565

3652565: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12361
InChIKey: OJYCKTSVMZSINF-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2CC(OC(O2)C3CCNCC3)c4ccccc4
Standard InChI: InChI=1S/C29H33N3O5/c33-27(10-6-1-2-7-11-28(34)32-35)31-24-14-12-22(13-15-24)26-20-25(21-8-4-3-5-9-21)36-29(37-26)23-16-18-30-19-17-23/h3-5,8-9,12-19,25-26,29,35H,1-2,6-7,10-11,20H2,(H,31,33)(H,32,34)
Stored Murcko scaffold: n1ccc(cc1)C2OC(c3ccccc3)CC(O2)c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.92; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3652565