Molecule card · MolClass #8645

6638-64-8

6638-64-8: 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: 8645
InChIKey: KWGYGQPIDANWAX-UHFFFAOYSA-N
Canonical SMILES: O=C2Oc1cc(ccc1c3ccccc23)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H7NO4/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)18-13/h1-7H
Stored Murcko scaffold: O1[CH]c2ccccc2-c3ccccc13

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.

641-38-3#6578
23452-05-3#6970
51640-90-5#7594
6623-66-1#8623
1197081#16126
24797788#29451
26664643#30526
24840660#33501
22416848#39627

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.199 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.334; 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 · 6638-64-8