Molecule card · MolClass #15895
1987009
1987009: 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
- 15895
- InChIKey
- ZHGVUGSRMJUSRZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN4C(=O)N(c1ccccc1)C(=O)c3c2CCCc2sc34)NCc5ccco5
- Standard InChI
- InChI=1S/C22H19N3O4S/c26-18(23-12-15-8-5-11-29-15)13-24-21-19(16-9-4-10-17(16)30-21)20(27)25(22(24)28)14-6-2-1-3-7-14/h1-3,5-8,11H,4,9-10,12-13H2,(H,23,26)
- Stored Murcko scaffold
- o1cccc1CN[CH]CN2[CH]N([CH]c3c2sc4c3CCC4)c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.22
- 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 · 1987009