Molecule card · MolClass #12109

3616497

3616497: 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: 12109
InChIKey: REJLGAUYTKNVJM-VZWBERSOSA-N
Canonical SMILES: CC1CCC4(NC1)(OC5CC3C6CCC2CC(CCC2(C)C6(CCC3(C)C5(C4(C))))OC%10OC(CO)C(OC9OC(CO)C(O)C(OC7OCC(O)C(O)C7(O))C9(OC8OC(CO)C(O)C(O)C8(O)))C(O)C%10(O))
Standard InChI: InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32?,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50?/m0/s1
Stored Murcko scaffold: O1CCCCC1OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC7C8CC9(OC8CC67)NCCCC9)C4)CC3)C2OC%10OCCCC%10

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.

CC1CCC2(NC1)OC1CC3C4CCC5CC(CCC5(C)C4CCC3(C)C1C2C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O#155403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 22; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 13; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 337.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1034.19 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.205; 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 · 3616497