Molecule card · MolClass #1032
LOPAC 00618
LOPAC 00618: 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
- Ro 41-1049 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name5311308P.falciparum Sensitivity · compound_name
- MolClass ID
- 1032
- InChIKey
- SCKBPXUWGMKLDM-UHFFFAOYSA-N
- Canonical SMILES
- NCCNC(=O)c2ncsc2(c1cccc(F)c1)
- Standard InChI
- InChI=1S/C12H12FN3OS/c13-9-3-1-2-8(6-9)11-10(16-7-18-11)12(17)15-5-4-14/h1-3,6-7H,4-5,14H2,(H,15,17)
- Stored Murcko scaffold
- n1csc(c1)-c2ccccc2
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.
- 4265601#44727
- 3712647#46099
- Cl.NCCNC(=O)c1ncsc1c1cccc(F)c1#153866
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.281
- 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 · 1071
P.falciparum Sensitivity
Dataset #8 · 5311308