Molecule card · MolClass #11471

1952126

1952126: 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: 11471
InChIKey: VCQRVYCLJARKLE-FQZBMGDYSA-N
Canonical SMILES: CC(=O)OCC2=CC1C4C(C)(C)C4(OC(C)=O)(C(O)C(C)C1(O)C3C=C(C)C(=O)C3(O)(C2))
Standard InChI: InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)27)9-15(10-31-13(3)25)8-16-18-21(5,6)24(18,32-14(4)26)20(28)12(2)23(16,17)30/h7-8,12,16-18,20,28-30H,9-10H2,1-6H3/t12-,16?,17-,18?,20-,22-,23-,24?/m1/s1
Stored Murcko scaffold: C=1[CH]C2CC=CC3C(CCC4CC34)C2C1

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.

LOPAC 01158#954
122634#9649
3176058#15360

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.001; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952126