Structure of molecule 32988

Molecule card · MolClass #32988

14737728

14737728: 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
14737728Antifungal Pump Inhibitors · compound_name
14737728Mitochondrial Fusion · compound_name
MolClass ID
32988
InChIKey
TZVZXRZHDGWIGN-UHFFFAOYSA-N
Canonical SMILES
COC(=O)Cn3nc(c1ccccc1)c2cc(ccc23)Cl
Standard InChI
InChI=1S/C16H13ClN2O2/c1-21-15(20)10-19-14-8-7-12(17)9-13(14)16(18-19)11-5-3-2-4-6-11/h2-9H,10H2,1H3
Stored Murcko scaffold
n1[nH]c2ccccc2c1-c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
44.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.74 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.136
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14737728

  • Mitochondrial Fusion

    Dataset #19 · 14737728