Molecule card · MolClass #8824

1163-05-9

1163-05-9: 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: 8824
InChIKey: MQSWLCGJPFZPQJ-UHFFFAOYSA-N
Canonical SMILES: [O-][n+]3c5ccc1ccccc1c5(cc2c4ccccc4(ccc23))
Standard InChI: InChI=1S/C21H13NO/c23-22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)22/h1-13H
Stored Murcko scaffold: c1ccc2c(c1)ccc3[nH+]c4ccc5ccccc5c4cc32

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.577; 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 · 1163-05-9