Molecule card · MolClass #15937

2070497

2070497: 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: 15937
InChIKey: JEWIPPQAHZRBAE-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])C1CCC(NC1)OC2CNCC(C2)Cl
Standard InChI: InChI=1S/C10H6ClN3O3/c11-7-3-9(6-12-4-7)17-10-2-1-8(5-13-10)14(15)16/h1-6H
Stored Murcko scaffold: n1cccc(Oc2ncccc2)c1

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.

26729010#27680
24817203#30371

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.241; 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 · 2070497