Molecule card · MolClass #12296

3652104

3652104: 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: 12296
InChIKey: QJWSUZJGHZXYHX-RLWLMLJZSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCCOC1CC(C=C(O1)C(=O)N2CCOCC2)c3ccc4OCOc4(c3)
Standard InChI: InChI=1S/C28H39N3O10/c32-25(30-35)6-2-1-3-9-29-28(34)38-13-5-4-12-37-26-18-21(20-7-8-22-23(16-20)40-19-39-22)17-24(41-26)27(33)31-10-14-36-15-11-31/h7-8,16-17,21,26,35H,1-6,9-15,18-19H2,(H,29,34)(H,30,32)/t21-,26+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=CC(c3ccc4OCOc4c3)CC1

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.

2022577#11585
3652052#12281
3652185#12300

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 154.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.859; 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 · 3652104