Molecule card · MolClass #18270

1637610

1637610: 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: 18270
InChIKey: KMDQKUDABRARQS-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c2cc(c1ccc(cc1)Cl)n(n2)c4cccc3CCCNc34
Standard InChI: InChI=1S/C22H20ClN3/c1-22(2,3)20-14-19(15-9-11-17(23)12-10-15)26(25-20)18-8-4-6-16-7-5-13-24-21(16)18/h4-14H,1-3H3
Stored Murcko scaffold: n1cccc2cccc(c12)-n3nccc3-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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.868 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.443; 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 · 1637610