Molecule card · MolClass #1371
Tolmetin sodium salt dihydrate
Tolmetin sodium salt dihydrate: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Tolmetin sodium salt dihydrateFlucanozole Synergizer · compound_nameTOLMETIN SODIUMCompound accumulation in C. elegans · compound_name56463062Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1371
- InChIKey
- UPSPUYADGBWSHF-UHFFFAOYSA-M
- Canonical SMILES
- Cc1ccc(cc1)C(=O)c2ccc(CC(=O)[O-])n2(C)
- Standard InChI
- InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccc[nH]2
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.
- Zomepirac sodium salt#1787
- ZOMEPIRAC SODIUM#2251
- 3034024#17236
- 4245297#31527
- Tolmetin#81564
- O.O.[Na+].[O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(C)cc1#155181
- [Na+].[O-]C(=O)Cc1cc(C)c(n1C)C(=O)c1ccc(Cl)cc1#155452
- Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]#155803
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.083
- 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.
Flucanozole Synergizer
Dataset #3 · Tolmetin sodium salt dihydrate
Compound accumulation in C. elegans
Dataset #4 · -8.46698535681375
Antifungal Pump Inhibitors
Dataset #18 · 56463062