Molecule card · MolClass #15200
3122599
3122599: 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
- 15200
- InChIKey
- MEQLIUAUKFUJNO-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3ncnn3(c(C)c2(CCC(=O)N1CCCCC1))
- Standard InChI
- InChI=1S/C15H21N5O/c1-11-13(12(2)20-15(18-11)16-10-17-20)6-7-14(21)19-8-4-3-5-9-19/h10H,3-9H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(cnc12)CC[CH]N3CCCCC3
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
- 2
- 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
- 63.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.763
- 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 · 3122599