Molecule card · MolClass #24914
3630-0410
3630-0410: 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
- 3630-0410Compound aggregation · compound_name
- MolClass ID
- 24914
- InChIKey
- IHEXTMYSORWWOQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)c2cc(C(=O)O)c3ccccc3(n2)
- Standard InChI
- InChI=1S/C18H15NO3/c1-2-22-13-9-7-12(8-10-13)17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1c2ccccc2ccc1-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.
- 107027-12-3#6917
- 16219029#9401
- 1721516#12441
- K783-3556#24995
- 49714036#30969
- 22403041#34919
- 22413217#49936
- 17407079#51139
- OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
- CN(C)c1ccc(cc1)c1ccc2ccccc2n1#151127
- CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783
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
- 59.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.107
- 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.
Compound aggregation
Dataset #16 · 3630-0410