Molecule card · MolClass #11634

2121640

2121640: 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: 11634
InChIKey: LFFQVHXIFJLJSP-WUFINQPMSA-N
Canonical SMILES: COc3cc4CCN(C)C5Cc1ccc(cc1)Oc2cc(ccc2(O))CC6c7cc(Oc(c3(O))c45)c(cc7(CCN6(C)))OC
Standard InChI: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1
Stored Murcko scaffold: O1c2ccc(cc2)CC3NCCc4cccc(Oc5ccc6c(c5)C(NCC6)Cc7cccc1c7)c43

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.698 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.436; 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 · 2121640