Molecule card · MolClass #18098
1976180
1976180: 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
- 18098
- InChIKey
- OWUODXVIRLENMT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n3c(CNC(=O)COc2ccccc2)nnc3SCC(=O)N5CCc4ccccc45
- Standard InChI
- InChI=1S/C28H27N5O4S/c1-36-24-14-8-7-13-23(24)33-25(17-29-26(34)18-37-21-10-3-2-4-11-21)30-31-28(33)38-19-27(35)32-16-15-20-9-5-6-12-22(20)32/h2-14H,15-19H2,1H3,(H,29,34)
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]N2c3ccccc3CC2)-c4ccccc4)CN[CH]COc5ccccc5
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 529.612 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.093
- 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 · 1976180