Molecule card · MolClass #17085

1640925

1640925: 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: 17085
InChIKey: ITTBNSBANZGQEU-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(Nc1ccc(cc1)Br)nc(n2)c3ccccc3(O)
Standard InChI: InChI=1S/C17H14BrN3O/c1-11-10-16(20-13-8-6-12(18)7-9-13)21-17(19-11)14-4-2-3-5-15(14)22/h2-10,22H,1H3,(H,19,20,21)
Stored Murcko scaffold: n1ccc(nc1-c2ccccc2)Nc3ccccc3

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.

3234380#10149
1919788#13379
49679878#34343

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.217; 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 · 1640925