Molecule card · MolClass #14540

3573807

3573807: 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: 14540
InChIKey: RAARNZUNTLWSLR-OUKQBFOZSA-N
Canonical SMILES: NCC[n+]4ccccc4(C=Cc2c3ccccc3(cc1ccccc12))
Standard InChI: InChI=1S/C23H21N2/c24-14-16-25-15-6-5-9-20(25)12-13-23-21-10-3-1-7-18(21)17-19-8-2-4-11-22(19)23/h1-13,15,17H,14,16,24H2/q+1/b13-12+
Stored Murcko scaffold: c1ccc(C=Cc2c3ccccc3cc4ccccc42)[nH+]c1

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.298; 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 · 3573807