Molecule card · MolClass #15153
3123034
3123034: 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
- 15153
- InChIKey
- SCQXXIZYSVCBMV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC(=O)CCc2nnc3ccc(nn23)N4CCN(CC4)C5CCCCC5
- Standard InChI
- InChI=1S/C26H35N7O/c1-19-8-9-21(18-20(19)2)27-26(34)13-12-24-29-28-23-10-11-25(30-33(23)24)32-16-14-31(15-17-32)22-6-4-3-5-7-22/h8-11,18,22H,3-7,12-17H2,1-2H3,(H,27,34)
- Stored Murcko scaffold
- n1nc(n2nc(ccc12)N3CCN(CC3)C4CCCCC4)CC[CH]Nc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.603 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.211
- 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 · 3123034