Structure of molecule 1966

Molecule card · MolClass #1966

Sertraline

Sertraline: 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
SertralineFlucanozole Synergizer · compound_name
103213015Liver Toxcicity · compound_name
26719805Mitochondrial Fusion · compound_name
MolClass ID
1966
InChIKey
VGKDLMBJGBXTGI-SJCJKPOMSA-N
Canonical SMILES
CNC2CCC(c1ccc(c(c1)Cl)Cl)c3ccccc23
Standard InChI
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)C2c3ccccc3CCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
12.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
306.23 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.144
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.

  • Flucanozole Synergizer

    Dataset #3 · Sertraline

  • Liver Toxcicity

    Dataset #17 · 103213015

  • Mitochondrial Fusion

    Dataset #19 · 26719805