Structure of molecule 31869

Molecule card · MolClass #31869

863670

863670: 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
863670Antifungal Pump Inhibitors · compound_name
863670Mitochondrial Fusion · compound_name
MolClass ID
31869
InChIKey
CWCJQTKBRMAFOZ-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC3=C(CO1)C(N=C(c2ccccc2)N3(CCOCCO))=S)
Standard InChI
InChI=1S/C19H24N2O3S/c1-19(2)12-16-15(13-24-19)18(25)20-17(14-6-4-3-5-7-14)21(16)8-10-23-11-9-22/h3-7,22H,8-13H2,1-2H3
Stored Murcko scaffold
N=1[CH]C2=C(NC1c3ccccc3)CCOC2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
86.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.987
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 · 863670

  • Mitochondrial Fusion

    Dataset #19 · 863670