Molecule card · MolClass #15572

1923651

1923651: 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: 15572
InChIKey: KIXLUYDEDWEOON-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N3C=4CCCCC[N+]=4(CC3(O)(c2cccc(c2)[N+](=O)[O-]))
Standard InChI: InChI=1S/C21H24N3O3/c1-16-9-11-18(12-10-16)23-20-8-3-2-4-13-22(20)15-21(23,25)17-6-5-7-19(14-17)24(26)27/h5-7,9-12,14,25H,2-4,8,13,15H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)N2C3=[N+](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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.857; 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 · 1923651