Molecule card · MolClass #13593

1131459

1131459: 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: 13593
InChIKey: OAMMHDAIBOQRRS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c(N)n(c1cccc(O)c1)c2Nc4ccccc4(Nc23)
Standard InChI: InChI=1S/C19H16N4O3/c1-2-26-19(25)15-16-18(22-14-9-4-3-8-13(14)21-16)23(17(15)20)11-6-5-7-12(24)10-11/h3-10,24H,2,20H2,1H3
Stored Murcko scaffold: n1c2ccccc2nc3c1ccn3-c4ccccc4

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.

662418#10905
662258#10914
659542#10942
659525#10943
1652009#13595
1337760#13661
Cc1ccc(n2c(N)c(C#N)c3nc4ccccc4nc23)c(C)c1#151350
CCOC(=O)c1c(N)n(c2cc(C)ccc2C)c2nc3ccccc3nc21#151351
CCOc1ccc(cc1)n1c(N)c(C#N)c2nc3ccccc3nc12#151352
Cc1cc(C)cc(c1)n1c(N)c(C#N)c2nc3ccccc3nc12#151354
COc1cccc(c1)n1c(N)c(C#N)c2nc3ccccc3nc12#151355
CCOC(=O)c1c(N)n(c2ccc(C)c(Cl)c2)c2nc3ccccc3nc21#151356

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.275; 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.

Xenopus Actin Polymerization
Dataset #12 · 1131459