Molecule card · MolClass #20664
2204
2204: 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
- 20664
- InChIKey
- QPQSHPSULBHAHP-BCXZNTRWSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2cccc1ccccc12)C(=O)NC(C=O)CCCN=C(N)N
- Standard InChI
- InChI=1S/C30H45N9O5/c1-30(2,3)44-29(43)39-23(14-8-16-36-28(33)34)25(41)38-24(17-20-11-6-10-19-9-4-5-13-22(19)20)26(42)37-21(18-40)12-7-15-35-27(31)32/h4-6,9-11,13,18,21,23-24H,7-8,12,14-17H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t21?,23-,24-/m0/s1
- 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
- 14
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 21
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 242.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 611.737 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.088
- 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.
Thrombin Molecule Binding
Dataset #14 · 2204