Molecule card · MolClass #12273

3650162

3650162: 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: 12273
InChIKey: SRJYZPCBWDVSGO-NHCUHLMSSA-N
Canonical SMILES: COc3cc(O)c4C(=O)C(OC)C(CC(C)OC(=O)Oc1ccc(O)cc1)c5c7C(CC(C)OC(=O)c2ccccc2)C(OC)C(=O)c6c(O)cc(OC)c(c3c45)c67
Standard InChI: InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45-47H,16-17H2,1-6H3/t20-,21-/m1/s1
Stored Murcko scaffold: O([CH]OCCc1ccc2cccc3c4cccc5ccc(c(c54)c1c23)CCO[CH]c6ccccc6)c7ccccc7

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: 11; 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: 193.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 790.766 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.038; 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 · 3650162