Molecule card · MolClass #676
LOPAC 00546
LOPAC 00546: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Mianserin hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameMianserine hydrochlorideFlucanozole Synergizer · compound_name68551P.falciparum Sensitivity · compound_name
- MolClass ID
- 676
- InChIKey
- UEQUQVLFIPOEMF-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCN3c4ccccc4(Cc1ccccc1C3(C2))
- Standard InChI
- InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)N3CCNCC3c4ccccc4C2
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.
- Mianserin#9346
- Cl.CN1CCN2C(C1)c1ccccc1Cc1ccccc21#153842
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.54
- 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 · 704
Flucanozole Synergizer
Dataset #3 · Mianserine hydrochloride
P.falciparum Sensitivity
Dataset #8 · 68551
BetaCell Transdifferentiation
Dataset #11 · 1434