Molecule card · MolClass #16356

1913645

1913645: 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: 16356
InChIKey: ASZULXHUEVXEKB-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(Cc1ccccc1)c(C)c3(Cc2ccccc2)
Standard InChI: InChI=1S/C19H20N2/c1-15-19(13-17-9-5-3-6-10-17)16(2)21(20-15)14-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
Stored Murcko scaffold: n1cc(cn1Cc2ccccc2)Cc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.911; 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 · 1913645