Molecule card · MolClass #17802

2069529

2069529: 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: 17802
InChIKey: LIJFUSKEEGGPNZ-FOWTUZBSSA-N
Canonical SMILES: CC2CC(C)(C)CC2(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])
Standard InChI: InChI=1S/C14H18N4O4/c1-9-7-14(2,3)8-12(9)16-15-11-5-4-10(17(19)20)6-13(11)18(21)22/h4-6,9,15H,7-8H2,1-3H3/b16-12+
Stored Murcko scaffold: N(Nc1ccccc1)=C2CCCC2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.023; 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 · 2069529