Molecule card · MolClass #16378
1788896
1788896: 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
- 16378
- InChIKey
- IYOKUMXRKCUNDT-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ccc(cc1)C5Nc3ccc2NCCCc2c3C=4CCCC(=O)C=45
- Standard InChI
- InChI=1S/C23H20N2OS/c1-27-15-9-7-14(8-10-15)23-22-17(4-2-6-20(22)26)21-16-5-3-13-24-18(16)11-12-19(21)25-23/h3,5,7-13,23,25H,2,4,6H2,1H3
- Stored Murcko scaffold
- n1cccc2c1ccc3NC(c4ccccc4)C=5[CH]CCCC5c32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.422
- 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 · 1788896