Molecule card · MolClass #22517
4162
4162: 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
- 22517
- InChIKey
- KIOMQCWJCSCFPX-QWAKEFERSA-N
- Canonical SMILES
- NC(=N)NCCCC(C=O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)COc1ccc2ccccc2(c1)
- Standard InChI
- InChI=1S/C26H37N9O5/c27-25(28)31-11-3-7-19(15-36)34-22(37)14-33-24(39)21(8-4-12-32-26(29)30)35-23(38)16-40-20-10-9-17-5-1-2-6-18(17)13-20/h1-2,5-6,9-10,13,15,19,21H,3-4,7-8,11-12,14,16H2,(H,33,39)(H,34,37)(H,35,38)(H4,27,28,31)(H4,29,30,32)/t19?,21-/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
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 22
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 237.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 555.63 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.367
- 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 · 4162