Molecule card · MolClass #18342

1927568

1927568: 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: 18342
InChIKey: PEKONSNQYYCRBT-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1c2ccc(o2)C(=O)NC3CCC(CN3)Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H12ClN3O4/c1-10-8-12(21(23)24)3-4-13(10)14-5-6-15(25-14)17(22)20-16-7-2-11(18)9-19-16/h2-9H,1H3,(H,19,20,22)
Stored Murcko scaffold: n1ccccc1N[CH]c2oc(cc2)-c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.748 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.534; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1927568