Molecule card · MolClass #12035

3199793

3199793: 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: 12035
InChIKey: GAZDXIGXYWVWQX-XVXFOSSISA-N
Canonical SMILES: CCN6CC4(CCC(OC)C57(C1CC3(O)(C(CC(OC(C)=O)(C1C3(OC(=O)c2ccc(cc2)OC))C(C(OC)C45)C67)OC)))(COC)
Standard InChI: InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22?,23?,24-,25?,26?,27+,28?,29-,30-,32+,33+,34+,35+/m1/s1
Stored Murcko scaffold: O([CH]c1ccccc1)C2C3CCC4C5CC6C7CNC5C6(CCC7)C(C3)C24

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.

Aconitine#1284
46501271#27696
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14#155279

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 643.766 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.466; 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 · 3199793