Molecule card · MolClass #12203

3634604

3634604: 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: 12203
InChIKey: ZDAAFEMJPRLLOE-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CC(O2)c3ccccc3)CN4CCCCCCC4
Standard InChI: InChI=1S/C32H45N3O5/c36-30(15-9-2-3-10-16-31(37)34-38)33-27-19-17-26(18-20-27)32-39-28(24-35-21-11-4-1-5-12-22-35)23-29(40-32)25-13-7-6-8-14-25/h6-8,13-14,17-20,28-29,32,38H,1-5,9-12,15-16,21-24H2,(H,33,36)(H,34,37)
Stored Murcko scaffold: O1C(OC(CN2CCCCCCC2)CC1c3ccccc3)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.718 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.444; 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 · 3634604