Molecule card · MolClass #12806
1915763
1915763: 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
- MolClass ID
- 12806
- InChIKey
- HUCTWCMKDVBWMH-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CN(CCN(CC(=O)O)c2ccc(c1ccccc12)S(=O)(=O)O)CC(=O)O
- Standard InChI
- InChI=1S/C18H20N2O9S/c21-16(22)9-19(10-17(23)24)7-8-20(11-18(25)26)14-5-6-15(30(27,28)29)13-4-2-1-3-12(13)14/h1-6H,7-11H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28,29)
- Stored Murcko scaffold
- c1ccc2ccccc2c1
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 00645#5
- LOPAC 00839#351
- LOPAC 00971#569
- LOPAC 01027#724
- LOPAC 01094#787
- LOPAC 00141#823
- naproxen#1245
- Menadione#1474
- (R) -Naproxen sodium salt#1827
- Vitamin K2#1909
- (R)-Propranolol hydrochloride#1912
- Nabumetone#1996
- Pronethalol hydrochloride#2043
- LAWSONE#2202
- NAPROXOL#2226
- NAPROXEN(+)#2227
- 5908-27-0#2561
- 131-91-9#2670
- 2508-23-8#2696
- 93-08-3#2717
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 181.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.076
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1915763