Molecule card · MolClass #15419

3026838

3026838: 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: 15419
InChIKey: AINFWUSRAJSJTC-UHFFFAOYSA-N
Canonical SMILES: CC1CC(=O)c2cnc(nc2(C1))N4CCc3ccccc34
Standard InChI: InChI=1S/C17H17N3O/c1-11-8-14-13(16(21)9-11)10-18-17(19-14)20-7-6-12-4-2-3-5-15(12)20/h2-5,10-11H,6-9H2,1H3
Stored Murcko scaffold: n1cc2[CH]CCCc2nc1N3c4ccccc4CC3

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.

26666971#28762
862423#47992

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.315; 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 · 3026838