Molecule card · MolClass #2813

139953-77-8

139953-77-8: 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: 2813
InChIKey: VAAOKMQLXMQLOZ-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1ccc(cc1)C=Nn2nnc3c4ccccc4(nc3(c2(O)))
Standard InChI: InChI=1S/C17H11N5O3/c23-16-15-14(12-3-1-2-4-13(12)19-15)20-21-22(16)18-9-10-5-7-11(8-6-10)17(24)25/h1-9,23H,(H,24,25)
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.879; 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 · 139953-77-8