Molecule card · MolClass #3093

139953-78-9

139953-78-9: 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: 3093
InChIKey: JBHJPSXXEJFSRP-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(cc1)C=Nn2nnc3c4ccccc4(nc3(c2(O)))
Standard InChI: InChI=1S/C18H13N5O3/c1-26-18(25)12-8-6-11(7-9-12)10-19-23-17(24)16-15(21-22-23)13-4-2-3-5-14(13)20-16/h2-10,24H,1H3
Stored Murcko scaffold: n1nn(N=Cc2ccccc2)cc-3nc4ccccc4c13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.2; 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.

Toxicity Benchmark
Dataset #5 · 139953-78-9