Molecule card · MolClass #15775
3042457
3042457: 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
- 15775
- InChIKey
- BYTCRQFKKYIKCB-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCCN3(CCCNC(=O)Cn2ncc1ccc(cc12)Cl)
- Standard InChI
- InChI=1S/C18H25ClN4O/c1-14-5-2-3-9-22(14)10-4-8-20-18(24)13-23-17-11-16(19)7-6-15(17)12-21-23/h6-7,11-12,14H,2-5,8-10,13H2,1H3,(H,20,24)
- Stored Murcko scaffold
- n1cc2ccccc2n1C[CH]NCCCN3CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.083
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3042457