Molecule card · MolClass #15456

1918134

1918134: 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: 15456
InChIKey: AAYDNUMRZKVGCA-UHFFFAOYSA-O
Canonical SMILES: C[N+]=2CCCC=2(C=CNc1ccccc1)
Standard InChI: InChI=1S/C13H16N2/c1-15-11-5-8-13(15)9-10-14-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11H2,1H3/p+1
Stored Murcko scaffold: c1ccc(cc1)NC=CC2=[NH+]CCC2

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 201.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.061; 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 · 1918134