Molecule card · MolClass #15631

2065117

2065117: 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: 15631
InChIKey: JRMJIFHOYOOMIK-KPHSDOMGSA-N
Canonical SMILES: CCOC(=O)C1C(=O)NC2(C)(NC(=O)C([N+]#[C-])C12(C))
Standard InChI: InChI=1S/C12H15N3O4/c1-5-19-10(18)6-8(16)14-12(3)11(6,2)7(13-4)9(17)15-12/h6-7H,5H2,1-3H3,(H,14,16)(H,15,17)/t6?,7?,11-,12+/m0/s1
Stored Murcko scaffold: [CH]1NC2N[CH]CC2C1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.698; 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 · 2065117