Molecule card · MolClass #16890

1343629

1343629: 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: 16890
InChIKey: UQRWAKHXGKZZST-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)c3c(nc(NC1CCCCC1)n3(Cc2cccc(c2)Br))N(C)C4(=O)
Standard InChI: InChI=1S/C20H24BrN5O2/c1-24-17-16(18(27)25(2)20(24)28)26(12-13-7-6-8-14(21)11-13)19(23-17)22-15-9-4-3-5-10-15/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,22,23)
Stored Murcko scaffold: n1c2N[CH]N[CH]c2n(c1NC3CCCCC3)Cc4ccccc4

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: 5; 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: 63.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.735; 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 · 1343629