Molecule card · MolClass #2758
6358-53-8
6358-53-8: 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
- 2758
- InChIKey
- GJUABKCEXOMRPQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)N=Nc3c(O)ccc2ccccc23
- Standard InChI
- InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3
- Stored Murcko scaffold
- N(=Nc1cccc2ccccc12)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.
- 5858-81-1#2454
- 842-07-9#2488
- 85-84-7#2788
- 5850-89-5#2836
- 39781-21-0#3148
- 84030-17-1#3723
- 25956-17-6#3806
- 607-59-0#3961
- 2646-17-5#4517
- 31969-03-6#4719
- 85-82-5#5054
- 1934-20-9#5069
- 1229-55-6#5299
- 633-96-5#5888
- 523-44-4#5985
- 6756-41-8#6544
- 3761-53-3#6623
- 27969-93-3#6912
- 50880-65-4#6919
- 38412-38-3#7119
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.83
- 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 · 6358-53-8