Structure of molecule 322

Molecule card · MolClass #322

LOPAC 00837

LOPAC 00837: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Dilazep hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
29976P.falciparum Sensitivity · compound_name
MolClass ID
322
InChIKey
QVZCXCJXTMIDME-UHFFFAOYSA-P
Canonical SMILES
COc1cc(cc(OC)c1(OC))C(=O)OCCC[N+]3CCC[N+](CCCOC(=O)c2cc(OC)c(OC)c(c2)OC)CC3
Standard InChI
InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3/p+2
Stored Murcko scaffold
O([CH]c1ccccc1)CCC[NH+]2CCC[NH+](CCCO[CH]c3ccccc3)CC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
116.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
606.706 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.18
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 · 334

  • P.falciparum Sensitivity

    Dataset #8 · 29976