Molecule card · MolClass #754
LOPAC 00292
LOPAC 00292: 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
- Imported compound names
- Mesulergine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 754
- InChIKey
- WYCMFCPHWDZHMR-UHFFFAOYSA-N
- Canonical SMILES
- [H]C3(CN(C)C4([H])(Cc1cn(C)c2cccc(c12)C4([H])(C3)))CS(=O)(=O)N(C)C
- Standard InChI
- InChI=1S/C19H27N3O2S/c1-20(2)25(23,24)12-13-8-16-15-6-5-7-17-19(15)14(11-22(17)4)9-18(16)21(3)10-13/h5-7,11,13,16,18H,8-10,12H2,1-4H3
- Stored Murcko scaffold
- c1cc2[nH]cc3c2c(c1)C4CCCNC4C3
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.
- LOPAC 00512#655
- LOPAC 00301#910
- LOPAC 01320#1150
- Pergolide mesylate#1611
- S(-)-terguride hydrogen maleate#1938
- 569-26-6#2493
- 98931-07-8#3197
- 52517-34-7#5974
- 98931-06-7#6800
- 52517-34-7#7659
- 98931-06-7#8355
- 98931-07-8#8465
- 569-26-6#9030
- 11957722#9438
- 11957631#9444
- 47812#9680
- 6437377#9685
- 11533039#25991
- 11533045#35969
- Cl.CN(C)S(=O)(=O)CC1CC2C(Cc3cn(C)c4cccc2c34)N(C)C1#153732
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.104
- 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 · 783