Molecule card · MolClass #530
LOPAC 00436
LOPAC 00436: 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-1004 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name11957559P.falciparum Sensitivity · compound_name
- MolClass ID
- 530
- InChIKey
- YFKBCWUDSXVTIF-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)NCCNOS(=O)c2cccc1cnccc12
- Standard InChI
- InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-19-20(18)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)
- Stored Murcko scaffold
- n1ccc2ccccc2c1
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 00439#112
- LOPAC 00606#593
- LOPAC 00438#752
- Dimethisoquin hydrochloride#1879
- 119-65-3#4434
- 2596#11228
- 1257868#18400
- C067-0095#24955
- 26665254#26212
- 26665134#27102
- 4243836#27848
- 17387417#28445
- 85198288#29285
- 85198139#30046
- 842587#30386
- 26659215#30911
- 24814683#30959
- 4258343#31608
- 24824761#31750
- 17517209#33571
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.225
- 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 · 549
P.falciparum Sensitivity
Dataset #8 · 11957559