Molecule card · MolClass #23685
ZINC29747530
ZINC29747530: 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
- ZINC29747530Metabolite Likeness · compound_name
- MolClass ID
- 23685
- InChIKey
- BQPMJMLDJKHULZ-FQEVSTJZSA-N
- Canonical SMILES
- COC3=CCC4=NC2=C(CCNC2(c1ccc(OCC(N)=O)c(c1)OC))C4(=C3)
- Standard InChI
- InChI=1S/C21H23N3O4/c1-26-13-4-5-16-15(10-13)14-7-8-23-20(21(14)24-16)12-3-6-17(18(9-12)27-2)28-11-19(22)25/h3-4,6,9-10,20,23H,5,7-8,11H2,1-2H3,(H2,22,25)/t20-/m0/s1
- Stored Murcko scaffold
- N1=C2C(=CC=CC2)C3=C1C(NCC3)c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.165
- 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 · ZINC29747530