Molecule card · MolClass #16199

1342863

1342863: 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: 16199
InChIKey: HTYJQGWFOJZVGE-UHFFFAOYSA-N
Canonical SMILES: COc2cc(cc1C=CC4(Oc12)(c5ccccc5(c3ccccc3N4(C))))Br
Standard InChI: InChI=1S/C23H18BrNO2/c1-25-20-10-6-4-8-18(20)17-7-3-5-9-19(17)23(25)12-11-15-13-16(24)14-21(26-2)22(15)27-23/h3-14H,1-2H3
Stored Murcko scaffold: O1c2ccccc2C=CC13Nc4ccccc4-c5ccccc53

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.

COc1cc(Cl)cc2C=CC3(Oc12)N(C)c1ccccc1c1ccccc13#150909

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.827; 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 · 1342863