Structure of molecule 1201

Molecule card · MolClass #1201

LOPAC 00418

LOPAC 00418: 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
Calmidazolium chlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
644274P.falciparum Sensitivity · compound_name
56463282Antifungal Pump Inhibitors · compound_name
MolClass ID
1201
InChIKey
CTKNMSVWMRRCPW-UHFFFAOYSA-N
Canonical SMILES
c1cc(ccc1C(c2ccc(cc2)Cl)[n+]5ccn(CC(OCc3ccc(cc3Cl)Cl)c4ccc(cc4Cl)Cl)c5)Cl
Standard InChI
InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1
Stored Murcko scaffold
O(Cc1ccccc1)C(c2ccccc2)Cn3cc[n+](c3)C(c4ccccc4)c5ccccc5

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
18.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
652.246 g/mol
CDK 2.12 · 2026-08-19
XLogP
11.74
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 · 1246

  • P.falciparum Sensitivity

    Dataset #8 · 644274

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463282