Molecule card · MolClass #17292
1170678
1170678: 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
- 17292
- InChIKey
- OTPXFDNEIWKIRR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OCC(O)CNC2CCN(CC2)c5ncnc3c5(c(cs3)c4ccccc4)
- Standard InChI
- InChI=1S/C27H30N4O3S/c1-33-22-7-9-23(10-8-22)34-16-21(32)15-28-20-11-13-31(14-12-20)26-25-24(19-5-3-2-4-6-19)17-35-27(25)30-18-29-26/h2-10,17-18,20-21,28,32H,11-16H2,1H3
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3ccccc3)N4CCC(NCCCOc5ccccc5)CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.619 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.305
- 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 · 1170678