Molecule card · MolClass #7248
111205-70-0
111205-70-0: 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
- 7248
- InChIKey
- VHROZHSFUMYLPL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3oc(NO)c(c1ccccc1)c3(c2ccccc2)
- Standard InChI
- InChI=1S/C18H15NO4/c1-22-18(20)16-14(12-8-4-2-5-9-12)15(17(19-21)23-16)13-10-6-3-7-11-13/h2-11,19,21H,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.
- 133960-22-2#3064
- 52101-36-7#3636
- 134170-56-2#4537
- 133960-21-1#6162
- 54607-64-6#6804
- 52101-49-2#7627
- 52101-40-3#8072
- 93261-88-2#8287
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.18
- 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.
Toxicity Benchmark
Dataset #5 · 111205-70-0