Molecule card · MolClass #8677

107210-40-2

107210-40-2: 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: 8677
InChIKey: SELDPLZGOLEBMS-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCNc1c3ccccc3(nc2c(ccc(c12)[N+](=O)[O-])N(CCO)CCO)
Standard InChI: InChI=1S/C22H29N5O4/c1-25(2)11-5-10-23-21-16-6-3-4-7-17(16)24-22-19(26(12-14-28)13-15-29)9-8-18(20(21)22)27(30)31/h3-4,6-9,28-29H,5,10-15H2,1-2H3,(H,23,24)
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 115 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.02; 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 · 107210-40-2