Molecule card · MolClass #13661

1337760

1337760: 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: 13661
InChIKey: RMJIKMHTPAPWRH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c(N)n(c1ccc(C)cc1)c2Nc4ccccc4(Nc23)
Standard InChI: InChI=1S/C20H18N4O2/c1-3-26-20(25)16-17-19(23-15-7-5-4-6-14(15)22-17)24(18(16)21)13-10-8-12(2)9-11-13/h4-11H,3,21H2,1-2H3
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
1131459#13593
1652009#13595
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: 3; 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: 83.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.933; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1337760