Molecule card · MolClass #18452

1425226

1425226: 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: 18452
InChIKey: PQBYHZOKXQWYFX-UHFFFAOYSA-N
Canonical SMILES: N#CC3=C(N)OC1c4ccccc4(OC(=O)C1C3(C2CCCCC2))
Standard InChI: InChI=1S/C19H18N2O3/c20-10-13-15(11-6-2-1-3-7-11)16-17(24-18(13)21)12-8-4-5-9-14(12)23-19(16)22/h4-5,8-9,11,15H,1-3,6-7,21H2
Stored Murcko scaffold: O1C=CC(C=2[CH]Oc3ccccc3C12)C4CCCCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.097; 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 · 1425226