Molecule card · MolClass #15652
3122658
3122658: 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
- 15652
- InChIKey
- YVIRERZFDLXHMK-UHFFFAOYSA-N
- Canonical SMILES
- Cn5nc(C(=O)N2CCCN(Cc1ccccc1Cl)C2)c4COc3ccccc3c45
- Standard InChI
- InChI=1S/C23H23ClN4O2/c1-26-22-17-8-3-5-10-20(17)30-14-18(22)21(25-26)23(29)28-12-6-11-27(15-28)13-16-7-2-4-9-19(16)24/h2-5,7-10H,6,11-15H2,1H3
- Stored Murcko scaffold
- n1[nH]c2-c3ccccc3OCc2c1[CH]N4CN(Cc5ccccc5)CCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.908 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.735
- 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 · 3122658