Molecule card · MolClass #17887
1501606
1501606: 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
- 17887
- InChIKey
- SALLPWJMLBIGTM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=4CC(CC2Cc3cccc(C)c3(NC2Cl))N(N=4)C(=O)CCC(=O)O
- Standard InChI
- InChI=1S/C25H24ClN3O3/c1-15-6-8-17(9-7-15)21-14-20(29(28-21)22(30)10-11-23(31)32)13-19-12-18-5-3-4-16(2)24(18)27-25(19)26/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,31,32)
- Stored Murcko scaffold
- N=1[N]C(Cc2cnc3ccccc3c2)CC1c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.93 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.976
- 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 · 1501606