Molecule card · MolClass #8831
41069-00-5
41069-00-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 8831
- InChIKey
- KEBNCTLOOPZUKN-HUUCEWRRSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)[N+](=O)[O-])C3OC3(c2ccccc2)
- Standard InChI
- InChI=1S/C15H11NO4/c17-13(10-6-8-12(9-7-10)16(18)19)15-14(20-15)11-4-2-1-3-5-11/h1-9,14-15H/t14-,15-/m1/s1
- Stored Murcko scaffold
- O1C([CH]c2ccccc2)C1c3ccccc3
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.
- 27729-95-9#2996
- 73936-27-3#3089
- 27729-98-2#4162
- 82389-38-6#4877
- NOCAS_M33#6046
- 32157-71-4#6616
- 18873-03-5#7142
- 27730-00-3#7388
- 7570-86-7#7456
- 82389-38-6#7511
- 27729-95-9#7601
- 27729-98-2#7910
- 27730-03-6#7951
- 73936-27-3#8574
- 7570-86-7#9051
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 72.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.979
- 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 · 41069-00-5