Molecule card · MolClass #23576
ZINC27412764
ZINC27412764: 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
- ZINC27412764Metabolite Likeness · compound_name
- MolClass ID
- 23576
- InChIKey
- JNFOVUADVKYBFU-NEPJUHHUSA-N
- Canonical SMILES
- CCCC(C)NC(=O)C(C)OC(=O)Cc1noc2ccccc12
- Standard InChI
- InChI=1S/C17H22N2O4/c1-4-7-11(2)18-17(21)12(3)22-16(20)10-14-13-8-5-6-9-15(13)23-19-14/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,18,21)/t11-,12+/m1/s1
- Stored Murcko scaffold
- n1oc2ccccc2c1
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.
- LOPAC 01299#1165
- Zonisamide#9243
- 26727296#28264
- 26727469#28700
- 17410541#28829
- 22414886#29073
- 22414027#36826
- [Na+].[O-]S(=N)(=O)Cc1noc2ccccc12#154108
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 81.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.311
- 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 · ZINC27412764