Structure of molecule 580

Molecule card · MolClass #580

LOPAC 00979

LOPAC 00979: 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
ML-7Compound induced Neuronal Stem Cell Differentiation · compound_name
9803932P.falciparum Sensitivity · compound_name
MolClass ID
580
InChIKey
GEHJIACZUFWBTK-UHFFFAOYSA-N
Canonical SMILES
O=S(=O)(c2cccc1c2(cccc1I))N3CCCNCC3
Standard InChI
InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
Stored Murcko scaffold
S(c1cccc2ccccc12)N3CCNCCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
57.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
416.279 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.206
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 · 602

  • P.falciparum Sensitivity

    Dataset #8 · 9803932

  • BetaCell Transdifferentiation

    Dataset #11 · 281