Molecule card · MolClass #18179
3034662
3034662: 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
- 18179
- InChIKey
- VXZRUZJZFHBFPP-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)NCc1cccc(OC)c1(OC))N3C(=O)c2ccccc2S3
- Standard InChI
- InChI=1S/C20H22N2O4S/c1-4-15(22-20(24)14-9-5-6-11-17(14)27-22)19(23)21-12-13-8-7-10-16(25-2)18(13)26-3/h5-11,15H,4,12H2,1-3H3,(H,21,23)
- Stored Murcko scaffold
- S1c2ccccc2[CH]N1C[CH]NCc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.495
- 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 · 3034662