Molecule card · MolClass #758
LOPAC 01091
LOPAC 01091: 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
- Naphazoline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name11957635P.falciparum Sensitivity · compound_name
- MolClass ID
- 758
- InChIKey
- VIXRKFBKWOHVBR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2cc(ccc2(c1))CC=3NCCN=3
- Standard InChI
- InChI=1S/C14H14N2/c1-2-4-13-9-11(5-6-12(13)3-1)10-14-15-7-8-16-14/h1-6,9H,7-8,10H2,(H,15,16)
- Stored Murcko scaffold
- N1=C(NCC1)Cc2ccc3ccccc3c2
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.
- Cl.C1CN=C(Cc2ccc3ccccc3c2)N1#154017
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
- 210.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.765
- 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 · 787
P.falciparum Sensitivity
Dataset #8 · 11957635