Molecule card · MolClass #17146

1921826

1921826: 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: 17146
InChIKey: JZADIKIGKNQPRY-PPOKSSTKSA-N
Canonical SMILES: Oc6ccc(cc6(C=Nc1cccc(c1)Nc2nc(nc(n2)N(c3ccccc3)c4ccccc4)N5CCOCC5))Br
Standard InChI: InChI=1S/C32H28BrN7O2/c33-24-14-15-29(41)23(20-24)22-34-25-8-7-9-26(21-25)35-30-36-31(39-16-18-42-19-17-39)38-32(37-30)40(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-15,20-22,41H,16-19H2,(H,35,36,37,38)/b34-22+
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc(c2)Nc3nc(nc(n3)N4CCOCC4)N(c5ccccc5)c6ccccc6

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.529; 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 · 1921826