Molecule card · MolClass #17052

1971454

1971454: 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: 17052
InChIKey: DUXRWCAYEDSCKM-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C2=C(C)OC(N)=C(C#N)C2(c1cc(ccc1Cl)[N+](=O)[O-])
Standard InChI: InChI=1S/C15H12ClN3O4/c1-7(20)13-8(2)23-15(18)11(6-17)14(13)10-5-9(19(21)22)3-4-12(10)16/h3-5,14H,18H2,1-2H3
Stored Murcko scaffold: O1C=CC(C=C1)c2ccccc2

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.

1975243#17024
858737#38926
CD 06681#80389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.727 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.126; 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 · 1971454