Molecule card · MolClass #462
LOPAC 00911
LOPAC 00911: 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
- Furegrelate sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name23663954P.falciparum Sensitivity · compound_name
- MolClass ID
- 462
- InChIKey
- VHWFITPGPFLBGT-UHFFFAOYSA-M
- Canonical SMILES
- O=C([O-])c1cc2cc(ccc2(o1))Cc3cccnc3
- Standard InChI
- InChI=1S/C15H11NO3/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18)/p-1
- Stored Murcko scaffold
- n1cccc(c1)Cc2ccc3occc3c2
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.
- 902#16390
- [Na+].[O-]C(=O)c1oc2ccc(Cc3cccnc3)cc2c1#153949
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.715
- 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 · 477
P.falciparum Sensitivity
Dataset #8 · 23663954