Structure of molecule 868

Molecule card · MolClass #868

LOPAC 00134

LOPAC 00134: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Naftopidil dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Naftopidil dihydrochlorideFlucanozole Synergizer · compound_name
11957660P.falciparum Sensitivity · compound_name
MolClass ID
868
InChIKey
HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Canonical SMILES
COc1ccccc1N2CCN(CC2)CC(O)COc4cccc3ccccc34
Standard InChI
InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3
Stored Murcko scaffold
O(c1cccc2ccccc12)CCCN3CCN(c4ccccc4)CC3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
45.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.492 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.23
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 · 899

  • Flucanozole Synergizer

    Dataset #3 · Naftopidil dihydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 11957660