Molecule card · MolClass #16262
3034677
3034677: 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
- 16262
- InChIKey
- IFZZEWKSRHYYFN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NCCc2nnc3ccc(nn23)SCC(=O)NC4CCCCC4
- Standard InChI
- InChI=1S/C23H28N6O2S/c1-16-7-9-17(10-8-16)23(31)24-14-13-20-27-26-19-11-12-22(28-29(19)20)32-15-21(30)25-18-5-3-2-4-6-18/h7-12,18H,2-6,13-15H2,1H3,(H,24,31)(H,25,30)
- Stored Murcko scaffold
- n1nc(n2nc(SC[CH]NC3CCCCC3)ccc12)CCN[CH]c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.4
- 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 · 3034677