Molecule card · MolClass #9070

116374-67-5

116374-67-5: 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: 9070
InChIKey: QPWBTZNSNJXXSU-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCNc1c3ccccc3(nc2c(ccc(c12)[N+](=O)[O-])N(C)C)
Standard InChI: InChI=1S/C20H25N5O2/c1-23(2)13-7-12-21-19-14-8-5-6-9-15(14)22-20-17(24(3)4)11-10-16(18(19)20)25(26)27/h5-6,8-11H,7,12-13H2,1-4H3,(H,21,22)
Stored Murcko scaffold: n1c2ccccc2cc3ccccc13

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.438; 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.

Ames Categorization
Dataset #6 · 116374-67-5