Molecule card · MolClass #18344

3039333

3039333: 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: 18344
InChIKey: QWDFEEUKVYOMIC-UHFFFAOYSA-N
Canonical SMILES: CC3CCCCC3(NC(=O)CN1NC(CCC1(=O))c2ccc(cc2)Cl)
Standard InChI: InChI=1S/C19H22ClN3O2/c1-13-4-2-3-5-16(13)21-18(24)12-23-19(25)11-10-17(22-23)14-6-8-15(20)9-7-14/h6-11,13,16H,2-5,12H2,1H3,(H,21,24)
Stored Murcko scaffold: N1=C(C=C[CH]N1C[CH]NC2CCCCC2)c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.851 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.6; 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 · 3039333