Molecule card · MolClass #23655
ZINC08855353
ZINC08855353: 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
- Imported compound names
- ZINC08855353Metabolite Likeness · compound_name
- MolClass ID
- 23655
- InChIKey
- RGMDWTYXYYNUNN-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccnc(Oc1ccc(cc1)Cl)c3(C(=O)NC=NOCc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C21H17Cl2N3O4/c1-28-18-10-11-24-21(30-17-8-6-16(23)7-9-17)19(18)20(27)25-13-26-29-12-14-2-4-15(22)5-3-14/h2-11,13H,12H2,1H3,(H,25,26,27)
- Stored Murcko scaffold
- N(OCc1ccccc1)=CN[CH]c2cccnc2Oc3ccccc3
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.
- 17410567#31660
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.725
- 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.
Metabolite Likeness
Dataset #15 · ZINC08855353