Molecule card · MolClass #12214

3635106

3635106: 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: 12214
InChIKey: PJRHILDUIUWJBZ-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C3OC(COc2ccccc2)CC(O3)c4ccccc4
Standard InChI: InChI=1S/C31H36N2O6/c34-29(15-9-1-2-10-16-30(35)33-36)32-25-19-17-24(18-20-25)31-38-27(22-37-26-13-7-4-8-14-26)21-28(39-31)23-11-5-3-6-12-23/h3-8,11-14,17-20,27-28,31,36H,1-2,9-10,15-16,21-22H2,(H,32,34)(H,33,35)
Stored Murcko scaffold: O(c1ccccc1)CC2OC(OC(c3ccccc3)C2)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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.629 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.527; 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 · 3635106