Molecule card · MolClass #522
LOPAC 00974
LOPAC 00974: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- HA-100Compound induced Neuronal Stem Cell Differentiation · compound_name11957557P.falciparum Sensitivity · compound_name
- MolClass ID
- 522
- InChIKey
- SJFPWWYCPGONOM-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c2cccc1ncccc12)N3CCNCC3
- Standard InChI
- InChI=1S/C13H15N3O2S/c17-19(18,16-9-7-14-8-10-16)13-5-1-4-12-11(13)3-2-6-15-12/h1-6,14H,7-10H2
- Stored Murcko scaffold
- n1cccc2c1cccc2SN3CCNCC3
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
- 5
- 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
- 70.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.617
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 541
P.falciparum Sensitivity
Dataset #8 · 11957557