Molecule card · MolClass #16653

1979667

1979667: 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: 16653
InChIKey: XSHJASNUEYREHS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)[N+]3=C4CCCCCN4(CC3(O)(c2ccccc2))
Standard InChI: InChI=1S/C21H25N2O/c1-17-11-13-19(14-12-17)23-20-10-6-3-7-15-22(20)16-21(23,24)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,24H,3,6-7,10,15-16H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)[N+]2=C3N(CCCCC3)CC2c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.019; 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 · 1979667