Molecule card · MolClass #11913

2060121

2060121: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11913
InChIKey: FVXYCYOANPHZHB-ZSWFMMJVSA-N
Canonical SMILES: COC(=O)CC5C(C)(C)C6(OC34(CC6(C(=O)C5(C)(C4(CCC2(C)(C3(=CC(=O)OC2(c1ccoc1))))))))Cl
Standard InChI: InChI=1S/C27H31ClO7/c1-23(2)17(10-19(29)32-5)25(4)16-6-8-24(3)18(11-20(30)34-22(24)14-7-9-33-13-14)26(16)12-15(21(25)31)27(23,28)35-26/h7,9,11,13,15-17,22H,6,8,10,12H2,1-5H3/t15?,16?,17-,22-,24+,25+,26-,27?/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3C2CCC4C5[CH]C6CC34OC6CC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.985 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.159; 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 · 2060121