Molecule card · MolClass #18416

1783173

1783173: 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: 18416
InChIKey: PEAVOCFYRIZZJU-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])C13(CN2CN(C1)CC(C2)(C3)[N+](=O)[O-])
Standard InChI: InChI=1S/C8H12N4O4/c13-11(14)7-1-8(12(15)16)4-9(2-7)6-10(3-7)5-8/h1-6H2
Stored Murcko scaffold: N12CN3CC(C1)CC(C2)C3

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.

26726308#28627
859338#29245
17504097#36893

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.695; 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 · 1783173