Molecule card · MolClass #11479

1952135

1952135: 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: 11479
InChIKey: VFPQYFSLQGOTAC-UHFFFAOYSA-N
Canonical SMILES: COc3cc(CN(C)C(COCc1ccccc1Br)CC2CCCCC2)c(cc3(OC))Br
Standard InChI: InChI=1S/C26H35Br2NO3/c1-29(16-21-14-25(30-2)26(31-3)15-24(21)28)22(13-19-9-5-4-6-10-19)18-32-17-20-11-7-8-12-23(20)27/h7-8,11-12,14-15,19,22H,4-6,9-10,13,16-18H2,1-3H3
Stored Murcko scaffold: O(Cc1ccccc1)CC(NCc2ccccc2)CC3CCCCC3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 569.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.279; 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 · 1952135