Molecule card · MolClass #16008
1388025
1388025: 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
- 16008
- InChIKey
- SUCIGGNKFQOJQC-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nonc3(NC(=O)COC2CN1CCC2(CC1))
- Standard InChI
- InChI=1S/C11H17N5O3/c12-10-11(15-19-14-10)13-9(17)6-18-8-5-16-3-1-7(8)2-4-16/h7-8H,1-6H2,(H2,12,14)(H,13,15,17)
- Stored Murcko scaffold
- n1onc(c1)N[CH]COC2CN3CCC2CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.988
- 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 · 1388025