Molecule card · MolClass #7750

15961-88-3

15961-88-3: 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: 7750
InChIKey: LTNRXVIMXYTPID-DQSJHHFOSA-N
Canonical SMILES: [O-][N+](=Nc1ccc3c(c1)Cc2ccccc23)c6ccc5c(Cc4ccccc45)c6
Standard InChI: InChI=1S/C26H18N2O/c29-28(22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26)27-21-9-11-25-19(15-21)13-17-5-1-3-7-23(17)25/h1-12,15-16H,13-14H2/b28-27-
Stored Murcko scaffold: N(=[NH+]c1ccc2-c3ccccc3Cc2c1)c4ccc5-c6ccccc6Cc5c4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.611; 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 · 15961-88-3