Structure of molecule 27094

Molecule card · MolClass #27094

17511617

17511617: 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
17511617Antifungal Pump Inhibitors · compound_name
17511617Mitochondrial Fusion · compound_name
MolClass ID
27094
InChIKey
FXSVNCBUPHSAAE-UHFFFAOYSA-N
Canonical SMILES
CCC1(NC(N(N1)c2ccc(C)cc2)=S)c3ccc(cc3)Cl
Standard InChI
InChI=1S/C17H18ClN3S/c1-3-17(13-6-8-14(18)9-7-13)19-16(22)21(20-17)15-10-4-12(2)5-11-15/h4-11,20H,3H2,1-2H3,(H,19,22)
Stored Murcko scaffold
c1ccc(cc1)N2[CH]NC(N2)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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
59.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
331.865 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.903
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 · 17511617

  • Mitochondrial Fusion

    Dataset #19 · 17511617