Molecule card · MolClass #17270

1926721

1926721: 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: 17270
InChIKey: RFOMEEFBOIANOJ-UHFFFAOYSA-N
Canonical SMILES: CNC(=NOCc1ccccc1)c2nonc2(N)
Standard InChI: InChI=1S/C11H13N5O2/c1-13-11(9-10(12)15-18-14-9)16-17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,15)(H,13,16)
Stored Murcko scaffold: n1onc(c1)C=NOCc2ccccc2

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.

24802742#27904
17511090#32439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.254 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.402; 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 · 1926721