Molecule card · MolClass #1081
LOPAC 00554
LOPAC 00554: 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
- SB 206553 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name11957707P.falciparum Sensitivity · compound_name
- MolClass ID
- 1081
- InChIKey
- QJQORSLQNXDVGE-UHFFFAOYSA-N
- Canonical SMILES
- Cn4ccc3cc2c(CCN2(C(=O)Nc1cccnc1))cc34
- Standard InChI
- InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]N2c3cc4cc[nH]c4cc3CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.675
- 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 · 1121
P.falciparum Sensitivity
Dataset #8 · 11957707