Molecule card · MolClass #16406

1711164

1711164: 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: 16406
InChIKey: OFERZAYTXVQGRC-UHFFFAOYSA-N
Canonical SMILES: Cc2nonc2(NC(=O)NC1CCNCC1)
Standard InChI: InChI=1S/C9H9N5O2/c1-6-8(14-16-13-6)12-9(15)11-7-2-4-10-5-3-7/h2-5H,1H3,(H2,10,11,12,14,15)
Stored Murcko scaffold: n1onc(c1)N[CH]Nc2ccncc2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.2 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.646; 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 · 1711164