Molecule card · MolClass #16945

1573447

1573447: 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: 16945
InChIKey: NENRWIAZWPHEMH-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(CC(CCNC(=O)c1ccc(cc1)n2cnnn2)CC(C)(C)N3)
Standard InChI: InChI=1S/C19H28N6O/c1-18(2)11-14(12-19(3,4)22-18)9-10-20-17(26)15-5-7-16(8-6-15)25-13-21-23-24-25/h5-8,13-14,22H,9-12H2,1-4H3,(H,20,26)
Stored Murcko scaffold: n1ncn(n1)-c2ccc(cc2)[CH]NCCC3CCNCC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.393; 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 · 1573447