Molecule card · MolClass #16142

3120414

3120414: 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: 16142
InChIKey: FKWJZVOEPYGWNP-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)n2ncc1C(=O)N(CNc12)Cc4cccc3ccccc34
Standard InChI: InChI=1S/C20H20N4O/c1-20(2,3)24-18-17(11-22-24)19(25)23(13-21-18)12-15-9-6-8-14-7-4-5-10-16(14)15/h4-11,13H,12H2,1-3H3
Stored Murcko scaffold: n1cc2[CH]N(C=Nc2[nH]1)Cc3cccc4ccccc43

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.046; 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 · 3120414