Molecule card · MolClass #24966
C218-0524
C218-0524: 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
- C218-0524Compound aggregation · compound_name
- MolClass ID
- 24966
- InChIKey
- DJTPTERCAQFWPQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3c(cnn3(c(O)c2(Cc1ccc(cc1)Cl)))C(=O)N4CCCCC4
- Standard InChI
- InChI=1S/C20H21ClN4O2/c1-13-16(11-14-5-7-15(21)8-6-14)20(27)25-18(23-13)17(12-22-25)19(26)24-9-3-2-4-10-24/h5-8,12,27H,2-4,9-11H2,1H3
- Stored Murcko scaffold
- n1cc(cn2ncc([CH]N3CCCCC3)c12)Cc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.86 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.882
- 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.
Compound aggregation
Dataset #16 · C218-0524