Structure of molecule 235

Molecule card · MolClass #235

LOPAC 00737

LOPAC 00737: 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
BTCP hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957484P.falciparum Sensitivity · compound_name
MolClass ID
235
InChIKey
RGSVXQJPSWZXOP-UHFFFAOYSA-N
Canonical SMILES
C1CCN(CC1)C2(CCCCC2)c4cc3ccccc3s4
Standard InChI
InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
Stored Murcko scaffold
s1c2ccccc2cc1C3(N4CCCCC4)CCCCC3

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
31.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
299.475 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.618
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 · 245

  • P.falciparum Sensitivity

    Dataset #8 · 11957484