Molecule card · MolClass #720
LOPAC 01054
LOPAC 01054: 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
- Metrazoline oxalateCompound induced Neuronal Stem Cell Differentiation · compound_name11957617P.falciparum Sensitivity · compound_name
- MolClass ID
- 720
- InChIKey
- GFIPROCAVXFHHK-VOTSOKGWSA-N
- Canonical SMILES
- Cc2ccccc2(C=CC=1NCCN=1)
- Standard InChI
- InChI=1S/C12H14N2/c1-10-4-2-3-5-11(10)6-7-12-13-8-9-14-12/h2-7H,8-9H2,1H3,(H,13,14)/b7-6+
- Stored Murcko scaffold
- N1=C(C=Cc2ccccc2)NCC1
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.
- 857858#27722
- Cc1ccccc1C=CC1NCCN=1.OC(=O)C(O)=O#154000
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 24.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.396
- 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 · 748
P.falciparum Sensitivity
Dataset #8 · 11957617