Molecule card · MolClass #16359

1711234

1711234: 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: 16359
InChIKey: XTQCIGKURNPDQM-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)n1ccc(n1)C(=O)N2CCOCC2
Standard InChI: InChI=1S/C12H18N4O3/c1-2-4-13-12(18)16-5-3-10(14-16)11(17)15-6-8-19-9-7-15/h3,5H,2,4,6-9H2,1H3,(H,13,18)
Stored Murcko scaffold: n1[nH]ccc1[CH]N2CCOCC2

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.

17387593#39883
22414275#40836

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.018; 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 · 1711234