Molecule card · MolClass #23436
ZINC21872940
ZINC21872940: 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
- Imported compound names
- ZINC21872940Metabolite Likeness · compound_name
- MolClass ID
- 23436
- InChIKey
- MRITUMHWLQZQDZ-DEOSSOPVSA-N
- Canonical SMILES
- CCc1ccc(cc1)CN3C(=O)c4c(ncn4(CC3(C)(C(=O)NC2CCCC2)))C(=O)OC
- Standard InChI
- InChI=1S/C24H30N4O4/c1-4-16-9-11-17(12-10-16)13-28-21(29)20-19(22(30)32-3)25-15-27(20)14-24(28,2)23(31)26-18-7-5-6-8-18/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,26,31)/t24-/m0/s1
- Stored Murcko scaffold
- n1cc2[CH]N(Cc3ccccc3)C([CH]NC4CCCC4)Cn2c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.292
- 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.
Metabolite Likeness
Dataset #15 · ZINC21872940