Molecule card · MolClass #16431

3118984

3118984: 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: 16431
InChIKey: NEELBYGMXGGFDM-UHFFFAOYSA-N
Canonical SMILES: OCCN1CNC(NC1)=Nc2nc3ccccc3(o2)
Standard InChI: InChI=1S/C12H15N5O2/c18-6-5-17-7-13-11(14-8-17)16-12-15-9-3-1-2-4-10(9)19-12/h1-4,18H,5-8H2,(H2,13,14,15,16)
Stored Murcko scaffold: n1c(N=C2NCNCN2)oc3ccccc13

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.962; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3118984