Structure of molecule 8261

Molecule card · MolClass #8261

53340-16-2

53340-16-2: 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
8261
InChIKey
YQSIDWSTCJNDPD-UHFFFAOYSA-O
Canonical SMILES
CC[N+](CC)=C3C=CC4=Nc2c(cc(N)c1ccccc12)OC4(=C3)
Standard InChI
InChI=1S/C20H19N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12,21H,3-4H2,1-2H3/p+1
Stored Murcko scaffold
N1=c2ccccc2Oc3ccc4ccccc4c13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
50.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.393 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.671
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 53340-16-2