Molecule card · MolClass #8373

86607-81-0

86607-81-0: 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: 8373
InChIKey: QRAVOJOOXRDMQF-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2cccc1c3ccccc3(oc12)
Standard InChI: InChI=1S/C12H7NO3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H
Stored Murcko scaffold: o1c2ccccc2c3ccccc13

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.

4106-66-5#2452
84761-86-4#2508
132-64-9#3131
25074-67-3#3817
51230-49-0#6592
74992-96-4#7459
20927-95-1#7860
144280-50-2#8138
5408-55-9#8174
5410-97-9#8803
3123265#17120
CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O#155961
CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(C)=O)c(O)c(C)c(O)c12#156295
CC(C)CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(=O)CC(C)C)c(O)c(C)c(O)c12#156433

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 213.189 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.313; 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 · 86607-81-0