Molecule card · MolClass #17631

1933881

1933881: 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: 17631
InChIKey: JBGLXKXVGUPYJR-YBFXNURJSA-N
Canonical SMILES: CCCCc2c(C)nc(NN=Cc1ccc(cc1(OC))OC)nc2(O)
Standard InChI: InChI=1S/C18H24N4O3/c1-5-6-7-15-12(2)20-18(21-17(15)23)22-19-11-13-8-9-14(24-3)10-16(13)25-4/h8-11H,5-7H2,1-4H3,(H2,20,21,22,23)/b19-11+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncccn2

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.

1948463#14777
1931501#17214
1933618#17338
24807822#34662
Cc1cc(C)nc(NN=Cc2ccccc2O)n1#153306
[O-][N+](=O)c1ccc(cc1)C(C)=NNc1nc(C)cc(C)n1#153328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.409; 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 · 1933881