Structure of molecule 14670

Molecule card · MolClass #14670

1920971

1920971: 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
14724205Antifungal Pump Inhibitors · compound_name
14724205Mitochondrial Fusion · compound_name
MolClass ID
14670
InChIKey
QQRSNPAHELACHW-UHFFFAOYSA-N
Canonical SMILES
CCc2cc1c(ncnc1s2)n3nc(C)cc3(C)
Standard InChI
InChI=1S/C13H14N4S/c1-4-10-6-11-12(14-7-15-13(11)18-10)17-9(3)5-8(2)16-17/h5-7H,4H2,1-3H3
Stored Murcko scaffold
n1cnc(c2ccsc12)-n3nccc3

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
0
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
71.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.56
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1920971

  • Antifungal Pump Inhibitors

    Dataset #18 · 14724205

  • Mitochondrial Fusion

    Dataset #19 · 14724205