Molecule card · MolClass #15874
1451055
1451055: 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
- 15874
- InChIKey
- DNLNCGBOEGCBSO-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2Nc6c(Nc2(c1))c3ccccc3n6(Cc5cc(cc4COCOc45)Cl)
- Standard InChI
- InChI=1S/C23H16ClN3O2/c24-16-9-14(22-15(10-16)12-28-13-29-22)11-27-20-8-4-1-5-17(20)21-23(27)26-19-7-3-2-6-18(19)25-21/h1-10H,11-13H2
- Stored Murcko scaffold
- n1c2ccccc2nc3c1c4ccccc4n3Cc5cccc6c5OCOC6
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.846 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.265
- 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 · 1451055