Molecule card · MolClass #1173
LOPAC 01317
LOPAC 01317: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Xamoterol hemifumarateCompound induced Neuronal Stem Cell Differentiation · compound_nameXamoterol hemifumarateFlucanozole Synergizer · compound_name6440459P.falciparum Sensitivity · compound_name
- MolClass ID
- 1173
- InChIKey
- DXPOSRCHIDYWHW-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)OCC(O)CNCCNC(=O)N2CCOCC2
- Standard InChI
- InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)
- Stored Murcko scaffold
- O(c1ccccc1)CCCNCCN[CH]N2CCOCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.645
- 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 · 1217
Flucanozole Synergizer
Dataset #3 · Xamoterol hemifumarate
P.falciparum Sensitivity
Dataset #8 · 6440459