Molecule card · MolClass #23032
4699
4699: 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
- 23032
- InChIKey
- DLICFJVDLAKPLE-MRXNPFEDSA-N
- Canonical SMILES
- CCC(C)NC(=O)c1cc(N)cc(c1)C3=CN=C(NC(C)C)C(=O)N3(CC(=O)NCc2ccc(cc2(C(N)=O))C(=N)N)
- Standard InChI
- InChI=1S/C29H37N9O4/c1-5-16(4)37-28(41)20-8-19(9-21(30)10-20)23-13-35-27(36-15(2)3)29(42)38(23)14-24(39)34-12-18-7-6-17(25(31)32)11-22(18)26(33)40/h6-11,13,15-16H,5,12,14,30H2,1-4H3,(H3,31,32)(H2,33,40)(H,34,39)(H,35,36)(H,37,41)/t16-/m1/s1
- Stored Murcko scaffold
- N1=C[CH]N(C(=C1)c2ccccc2)C[CH]NCc3ccccc3
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
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 221.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 575.663 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.616
- 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 · 4699