Molecule card · MolClass #24974
C282-0015
C282-0015: 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
- C282-0015Compound aggregation · compound_name
- MolClass ID
- 24974
- InChIKey
- DOCGIXCDOQWIDC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)c3nc(nc2nn4c(C)c(CCC(=O)O)c(C)nc4(c23))N5CCC(C)CC5
- Standard InChI
- InChI=1S/C28H34N6O2/c1-16(2)20-6-8-21(9-7-20)25-24-26(31-28(30-25)33-14-12-17(3)13-15-33)32-34-19(5)22(10-11-23(35)36)18(4)29-27(24)34/h6-9,16-17H,10-15H2,1-5H3,(H,35,36)
- Stored Murcko scaffold
- n1cccn2nc3nc(nc(-c4ccccc4)c3c12)N5CCCCC5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.092
- 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 · C282-0015