Molecule card · MolClass #13849

2065864

2065864: 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: 13849
InChIKey: GJONNVWODDVMDO-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c5cc(c2ccccc2)n(c3ccccc3)c5(C4CCCCC4)
Standard InChI: InChI=1S/C28H27N/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24/h1-2,4-8,11-16,19-21,24H,3,9-10,17-18H2
Stored Murcko scaffold: c1ccc(cc1)-c2cc(-c3ccccc3)n(-c4ccccc4)c2C5CCCCC5

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: 4.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.649; 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 · 2065864