Molecule card · MolClass #12294

3652096

3652096: 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: 12294
InChIKey: QEAYUVCMDNDGBC-NJHZRGNWSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCOCC3)C5COc4ccccc4C5(=O)
Standard InChI: InChI=1S/C34H39N3O10/c38-30(36-42)8-2-1-5-13-35-34(41)46-21-24-11-9-23(10-12-24)20-45-31-19-25(18-29(47-31)33(40)37-14-16-43-17-15-37)27-22-44-28-7-4-3-6-26(28)32(27)39/h3-4,6-7,9-12,18,22,25,31,42H,1-2,5,8,13-17,19-21H2,(H,35,41)(H,36,38)/t25-,31+/m1/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OC(OCc4ccccc4)C3)[CH]N5CCOCC5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 649.689 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.544; 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 · 3652096