Molecule card · MolClass #7769

107210-39-9

107210-39-9: 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: 7769
InChIKey: KBGYNIMZFLTVQC-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCN(CCOC(C)=O)c1ccc(c2c(NCCCN(C)C)c3ccccc3(nc12))[N+](=O)[O-]
Standard InChI: InChI=1S/C26H33N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.5; 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 · 107210-39-9