Structure of molecule 735

Molecule card · MolClass #735

LOPAC 00521

LOPAC 00521: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Methiothepin mesylateCompound induced Neuronal Stem Cell Differentiation · compound_name
Methiothepin maleateFlucanozole Synergizer · compound_name
METHIOTHEPIN MALEATECompound accumulation in C. elegans · compound_name
3039995P.falciparum Sensitivity · compound_name
MolClass ID
735
InChIKey
RLJFTICUTYVZDG-UHFFFAOYSA-N
Canonical SMILES
CN1CCN(CC1)C3Cc2ccccc2Sc4ccc(cc34)SC
Standard InChI
InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
Stored Murcko scaffold
S1c2ccccc2CC(c3ccccc13)N4CCNCC4

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
2
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
57.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.551 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.302
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 · 763

  • Flucanozole Synergizer

    Dataset #3 · Methiothepin maleate

  • Compound accumulation in C. elegans

    Dataset #4 · 13.9656095034765

  • P.falciparum Sensitivity

    Dataset #8 · 3039995