Molecule card · MolClass #17395

1972674

1972674: 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: 17395
InChIKey: HLCAWEASAQOWDK-UHFFFAOYSA-N
Canonical SMILES: O=C(NN2C(=O)c3ccccc3(NC2(c1cccs1)))C4Cc5cc(ccc5(OC4(=O)))Br
Standard InChI: InChI=1S/C22H12BrN3O4S/c23-13-7-8-17-12(10-13)11-15(22(29)30-17)20(27)25-26-19(18-6-3-9-31-18)24-16-5-2-1-4-14(16)21(26)28/h1-11H,(H,25,27)
Stored Murcko scaffold: N=1c2ccccc2[CH]N(N[CH]C=3[CH]Oc4ccccc4C3)C1c5sccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.471; 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 · 1972674