Molecule card · MolClass #17384

1343195

1343195: 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: 17384
InChIKey: LZXPPDSORWBMRR-UHFFFAOYSA-N
Canonical SMILES: CCN3C(=O)c2cccc1c(N)ccc3(c12)
Standard InChI: InChI=1S/C13H12N2O/c1-2-15-11-7-6-10(14)8-4-3-5-9(12(8)11)13(15)16/h3-7H,2,14H2,1H3
Stored Murcko scaffold: [N]1[CH]c2cccc3cccc1c23

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.

3712395#47587
4259419#48471

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 46.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 212.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.314; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1343195