Molecule card · MolClass #24919

4130-2193

4130-2193: 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

Imported compound names: 4130-2193Compound aggregation · compound_name
MolClass ID: 24919
InChIKey: KXYNNLHZQJWAGP-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N2CCN(CC2)Cc3ccccc3
Standard InChI: InChI=1S/C18H19N3O3/c22-18(16-6-8-17(9-7-16)21(23)24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCN(Cc3ccccc3)CC2

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.

AZM124#92145
AZM611#92601

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.814; 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.

Compound aggregation
Dataset #16 · 4130-2193