Molecule card · MolClass #16430
1645945
1645945: 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
- 16430
- InChIKey
- GSUQLRBFEZORCY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(Nc3c1c2CCCCc2s3)c4ccc(cc4)OC(=O)c5ccccc5
- Standard InChI
- InChI=1S/C23H20N2O3S/c26-21-19-17-8-4-5-9-18(17)29-22(19)25-20(24-21)14-10-12-16(13-11-14)28-23(27)15-6-2-1-3-7-15/h1-3,6-7,10-13,20,25H,4-5,8-9H2,(H,24,26)
- Stored Murcko scaffold
- O([CH]c1ccccc1)c2ccc(cc2)C3N[CH]c4c(sc5c4CCCC5)N3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.201
- 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 · 1645945