Molecule card · MolClass #11951

2108

2108: 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: 11951
InChIKey: KJTPWUVVLPCPJD-VGOFMYFVSA-N
Canonical SMILES: COc2cc3CC(=Cc1cc(C)c(O)c(C)c1)C(=O)c3(c(N)c2(OC))
Standard InChI: InChI=1S/C20H21NO4/c1-10-5-12(6-11(2)18(10)22)7-14-8-13-9-15(24-3)20(25-4)17(21)16(13)19(14)23/h5-7,9,22H,8,21H2,1-4H3/b14-7+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]c3ccccc3C2

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.

S 13711#80681
O=C1C(=Cc2c(F)cccc2Cl)Cc2ccccc21#150861

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.357; 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 · 2108