Molecule card · MolClass #15222

1978978

1978978: 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: 15222
InChIKey: LYZIHRXKGRJCAM-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c3cnc2CCCCCn23
Standard InChI: InChI=1S/C14H16N2/c1-3-7-12(8-4-1)13-11-15-14-9-5-2-6-10-16(13)14/h1,3-4,7-8,11H,2,5-6,9-10H2
Stored Murcko scaffold: n1cc(-c2ccccc2)n3c1CCCCC3

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.

856364#39566
24829516#39568
24827500#39569

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 212.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.945; 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 · 1978978