Molecule card · MolClass #17499
3120997
3120997: 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
- 17499
- InChIKey
- ZKSDGTUGDVMBPF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2cnn(c1ccccc1)c2n3cccc3)N4CCC5(CC4)(OCCO5)
- Standard InChI
- InChI=1S/C21H22N4O3/c26-20(24-12-8-21(9-13-24)27-14-15-28-21)18-16-22-25(17-6-2-1-3-7-17)19(18)23-10-4-5-11-23/h1-7,10-11,16H,8-9,12-15H2
- Stored Murcko scaffold
- n1cc([CH]N2CCC3(OCCO3)CC2)c(-n4cccc4)n1-c5ccccc5
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
- 4
- 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
- 61.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.775
- 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 · 3120997