Molecule card · MolClass #17036
1407405
1407405: 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
- 17036
- InChIKey
- SFVMCOSLBUNLOC-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2c(ncn2(CC(=O)NCc1ccccc1))N(C)C3(=O)
- Standard InChI
- InChI=1S/C16H17N5O3/c1-19-14-13(15(23)20(2)16(19)24)21(10-18-14)9-12(22)17-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,17,22)
- Stored Murcko scaffold
- n1cn(c2[CH]N[CH]Nc12)C[CH]NCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.474
- 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 · 1407405