Structure of molecule 7627

Molecule card · MolClass #7627

52101-49-2

52101-49-2: 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
7627
InChIKey
DJUQPRHVVNQSIS-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c3oc(c(c1ccccc1)c3(c2ccccc2))[N+](=O)[O-]
Standard InChI
InChI=1S/C18H13NO4/c1-12(20)17-15(13-8-4-2-5-9-13)16(18(23-17)19(21)22)14-10-6-3-7-11-14/h2-11H,1H3
Stored Murcko scaffold
o1cc(-c2ccccc2)c(c1)-c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
73.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.301 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.379
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 · 52101-49-2