Molecule card · MolClass #11511

1952199

1952199: 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: 11511
InChIKey: OYOPXOXUAOERLG-OJYRDWCZSA-N
Canonical SMILES: O=C6C8CC=C5C(CC3C(=O)N(Nc1ccc(F)cc1)C(=O)C3(c2ccc(cc2)Cl)C5(c4ccc(F)c(c4)Br))C8(C(=O)N6c7ccccc7)
Standard InChI: InChI=1S/C38H27BrClF2N3O4/c39-30-18-20(6-17-31(30)42)33-26-15-16-27-32(36(48)44(34(27)46)25-4-2-1-3-5-25)28(26)19-29-35(47)45(43-24-13-11-23(41)12-14-24)37(49)38(29,33)21-7-9-22(40)10-8-21/h1-15,17-18,27-29,32-33,43H,16,19H2/t27?,28?,29-,32?,33-,38+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)NN2[CH]C3CC4C(=CCC5[CH]N([CH]C54)c6ccccc6)C(c7ccccc7)C3([CH]2)c8ccccc8

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 742.993 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.455; 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 · 1952199