Molecule card · MolClass #14666

2065120

2065120: 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: 14666
InChIKey: BOCROEXPPOGCGO-UHFFFAOYSA-N
Canonical SMILES: [C-]#[N+]C=1C(=O)NC2(O)(CCCCC=12)
Standard InChI: InChI=1S/C9H10N2O2/c1-10-7-6-4-2-3-5-9(6,13)11-8(7)12/h13H,2-5H2,(H,11,12)
Stored Murcko scaffold: [CH]1C=C2CCCCC2N1

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 178.188 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.412; 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 · 2065120