Structure of molecule 710

Molecule card · MolClass #710

LOPAC 00208

LOPAC 00208: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
(±)-Methoxyverapamil hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
119442P.falciparum Sensitivity · compound_name
MolClass ID
710
InChIKey
XQLWNAFCTODIRK-UHFFFAOYSA-N
Canonical SMILES
COc2ccc(CCN(C)CCCC(C#N)(C(C)C)c1cc(OC)c(OC)c(c1)OC)cc2(OC)
Standard InChI
InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3
Stored Murcko scaffold
c1ccc(cc1)CCNCCCCc2ccccc2

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.

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
14
CDK 2.12 · 2026-08-19
Topological polar surface area
73.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
484.629 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.882
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 · 738

  • P.falciparum Sensitivity

    Dataset #8 · 119442