Molecule card · MolClass #21437
3018
3018: 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
- 21437
- InChIKey
- QVARAJPOKUXDSA-DEOSSOPVSA-N
- Canonical SMILES
- CNc2ccc(c1ccc(cc1(C(=O)O))C(=O)NC(CC(C)C)C(=O)O)c(c2)C(=O)Nc3cccc(c3)C(N)=O
- Standard InChI
- InChI=1S/C29H30N4O7/c1-15(2)11-24(29(39)40)33-26(35)17-7-9-21(23(13-17)28(37)38)20-10-8-18(31-3)14-22(20)27(36)32-19-6-4-5-16(12-19)25(30)34/h4-10,12-15,24,31H,11H2,1-3H3,(H2,30,34)(H,32,36)(H,33,35)(H,37,38)(H,39,40)/t24-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2ccccc2-c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 187.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 546.572 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.663
- 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 · 3018