Molecule card · MolClass #23456
ZINC25748328
ZINC25748328: 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
- ZINC25748328Metabolite Likeness · compound_name
- MolClass ID
- 23456
- InChIKey
- GITGENTZHCDUGK-CQSZACIVSA-N
- Canonical SMILES
- CCC(NC(=O)CNc1cc2OCC(=O)Nc2(cc1Cl))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C19H19Cl2N3O3/c1-2-14(11-3-5-12(20)6-4-11)23-18(25)9-22-15-8-17-16(7-13(15)21)24-19(26)10-27-17/h3-8,14,22H,2,9-10H2,1H3,(H,23,25)(H,24,26)/t14-/m1/s1
- Stored Murcko scaffold
- O1c2cc(ccc2N[CH]C1)NC[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.309
- 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 · ZINC25748328