Molecule card · MolClass #22077
3690
3690: 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
- 22077
- InChIKey
- ACPMDCNBPZRQGO-FIXSFTCYSA-N
- Canonical SMILES
- CC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NCCCCNC(=N)N
- Standard InChI
- InChI=1S/C30H53N13O4/c1-19(2)24(27(47)42-21(12-8-16-39-29(33)34)25(45)37-14-6-7-15-38-28(31)32)43-26(46)22(13-9-17-40-30(35)36)41-23(44)18-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24H,6-9,12-18H2,1-2H3,(H,37,45)(H,41,44)(H,42,47)(H,43,46)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)/t21-,22-,24-/m0/s1
- Stored Murcko scaffold
- c1ccccc1
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 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 17
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 13
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 29
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 302.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 659.828 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.111
- 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 · 3690