Molecule card · MolClass #16040

1931391

1931391: 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: 16040
InChIKey: MWPJJDLUEAGQME-LICLKQGHSA-N
Canonical SMILES: COC(=O)c2c(N=CN(C)C)c(C#N)c1CCCCCn12
Standard InChI: InChI=1S/C15H20N4O2/c1-18(2)10-17-13-11(9-16)12-7-5-4-6-8-19(12)14(13)15(20)21-3/h10H,4-8H2,1-3H3/b17-10+
Stored Murcko scaffold: c1cc2n(c1)CCCCC2

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.

856209#31610
4257127#43384

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.197; 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 · 1931391