Molecule card · MolClass #13772

3093468

3093468: 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: 13772
InChIKey: KRKAYTCTUKIIRN-UHFFFAOYSA-N
Canonical SMILES: COc5cc(OC)c(cc5(C(O)C4C=CC2C(=O)N(c1ccccc1)C(=O)C2N4(Nc3ccccc3(F))))Br
Standard InChI: InChI=1S/C28H25BrFN3O5/c1-37-23-15-24(38-2)19(29)14-18(23)26(34)22-13-12-17-25(33(22)31-21-11-7-6-10-20(21)30)28(36)32(27(17)35)16-8-4-3-5-9-16/h3-15,17,22,25-26,31,34H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)NN2C(C=CC3[CH]N([CH]C23)c4ccccc4)Cc5ccccc5

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.

3093655#13759
3092515#13797

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 582.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.623; 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.

Auto-fluorescence Prediction
Dataset #13 · 3093468