Structure of molecule 798

Molecule card · MolClass #798

LOPAC 01101

LOPAC 01101: 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
N-(p-Isothiocyanatophenethyl)spiperone hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
196875HSP90 PPI Inhibition · compound_name
MolClass ID
798
InChIKey
UWMHXIDTSXFMCR-UHFFFAOYSA-N
Canonical SMILES
O=C(CCCN1CCC4(CC1)(C(=O)N(CCc2ccc(cc2)N=C=S)CN4(c3ccccc3)))c5ccc(F)cc5
Standard InChI
InChI=1S/C32H33FN4O2S/c33-27-12-10-26(11-13-27)30(38)7-4-19-35-21-17-32(18-22-35)31(39)36(24-37(32)29-5-2-1-3-6-29)20-16-25-8-14-28(15-9-25)34-23-40/h1-3,5-6,8-15H,4,7,16-22,24H2
Stored Murcko scaffold
c1ccc(cc1)[CH]CCCN2CCC3([CH]N(CN3c4ccccc4)CCc5ccccc5)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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
88.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
556.696 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.084
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 · 828

  • HSP90 PPI Inhibition

    Dataset #9 · 196875