Structure of molecule 31582

Molecule card · MolClass #31582

14743544

14743544: 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
14743544Antifungal Pump Inhibitors · compound_name
14743544Mitochondrial Fusion · compound_name
MolClass ID
31582
InChIKey
WNJSTWPYMCICCR-UHFFFAOYSA-N
Canonical SMILES
CC(C)CON1C(=O)c2ccccc2(NC1=S)
Standard InChI
InChI=1S/C12H14N2O2S/c1-8(2)7-16-14-11(15)9-5-3-4-6-10(9)13-12(14)17/h3-6,8H,7H2,1-2H3,(H,13,17)
Stored Murcko scaffold
[N]1[CH]Nc2ccccc2[CH]1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
73.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
250.318 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.502
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 · 14743544

  • Mitochondrial Fusion

    Dataset #19 · 14743544