Molecule card · MolClass #18259

3041893

3041893: 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: 18259
InChIKey: IUPYZSNQVAEGKT-UHFFFAOYSA-N
Canonical SMILES: O=C(NN1CCOCC1)c4cccc3CN(CC2CCCNC2)C(=O)c34
Standard InChI: InChI=1S/C19H20N4O3/c24-18(21-23-7-9-26-10-8-23)16-5-1-4-15-13-22(19(25)17(15)16)12-14-3-2-6-20-11-14/h1-6,11H,7-10,12-13H2,(H,21,24)
Stored Murcko scaffold: n1cccc(c1)CN2[CH]c3c(cccc3C2)[CH]NN4CCOCC4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.523; 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 · 3041893