Molecule card · MolClass #12285

3652075

3652075: 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: 12285
InChIKey: XTSILUSUXOKRCZ-JJQXXVEZSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccc5OCOc5(c4))c6ccccc6
Standard InChI: InChI=1S/C39H46N4O9/c44-36(41-47)9-5-2-6-16-40-39(46)49-26-29-12-10-28(11-13-29)25-48-37-23-32(31-7-3-1-4-8-31)22-35(52-37)38(45)43-19-17-42(18-20-43)24-30-14-15-33-34(21-30)51-27-50-33/h1,3-4,7-8,10-15,21-22,32,37,47H,2,5-6,9,16-20,23-27H2,(H,40,46)(H,41,44)/t32-,37+/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN3CCN([CH]C=4OC(OCc5ccccc5)CC(C4)c6ccccc6)CC3

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.

2020898#11868
3638166#12247
3640571#12249
3640687#12250
3652081#12288

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: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 714.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.968; 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 · 3652075