Molecule card · MolClass #14869

1431440

1431440: 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: 14869
InChIKey: VYOOILUQNJCWRJ-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C4=C(C1)Nc2ncnn2C4(C3CCNCC3))
Standard InChI: InChI=1S/C16H17N5O/c1-16(2)7-11-13(12(22)8-16)14(10-3-5-17-6-4-10)21-15(20-11)18-9-19-21/h3-6,9,14H,7-8H2,1-2H3,(H,18,19,20)
Stored Murcko scaffold: n1ccc(cc1)C2C=3[CH]CCCC3Nc4ncnn42

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.258; 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 · 1431440