Molecule card · MolClass #16159

1924133

1924133: 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: 16159
InChIKey: SPLJPOBFAFIQEH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCc1c(C)nc2c(C)c(nn2(c1(O)))c3ccccc3
Standard InChI: InChI=1S/C19H21N3O3/c1-4-25-16(23)11-10-15-13(3)20-18-12(2)17(21-22(18)19(15)24)14-8-6-5-7-9-14/h5-9,24H,4,10-11H2,1-3H3
Stored Murcko scaffold: n1cccn2nc(cc12)-c3ccccc3

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.

3030342#16341
3123011#16979
1911966#17723
1647912#17862
8006-3747#24767
17388622#41334
7967853#47195
4247756#47496
844730#52514
CC1C=C(n2nc(cc2N=1)c1ccc(cc1)C(C)(C)C)C(F)(F)F#154580

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 76.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.678; 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 · 1924133