Molecule card · MolClass #11914

2060124

2060124: 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: 11914
InChIKey: VEJJMTHWRMKGKN-SJRAPUSDSA-N
Canonical SMILES: COC(=O)C1(C)(CCCC2(C)(c3ccc(O)c(C(C)C)c3(CCC12)))
Standard InChI: InChI=1S/C21H30O3/c1-13(2)18-14-7-10-17-20(3,15(14)8-9-16(18)22)11-6-12-21(17,4)19(23)24-5/h8-9,13,17,22H,6-7,10-12H2,1-5H3/t17?,20-,21+/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC3CCCCC23

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.

20480-67-5#6769
2060034#11899
2060126#11916
3173992#11923
2060424#15913
3117973#17044
ZINC03898589#23636
47195527#26754
26657927#27618
CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCCC21C#155500
CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C#155501
CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C#155503
CC12CCC(O)CC1CCc1ccccc12#155509
COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12#155540
CC(C)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C#155703
CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2#155962
CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.O=S(=O)(O)O#155983
CC(C)c1c(O)ccc2c1CCC1C(C)(CO)CCCC12C#156235
Cc1ccc2CCC3C(C)(CCCC3(C)c2c1)C(O)=O#156319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.173; 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 · 2060124