Structure of molecule 32264

Molecule card · MolClass #32264

4251736

4251736: 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
4251736Antifungal Pump Inhibitors · compound_name
4251736Mitochondrial Fusion · compound_name
MolClass ID
32264
InChIKey
IHVNAJFFACMNPT-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)N(c1ccccc1)P2(OCC(C)O2)=S
Standard InChI
InChI=1S/C12H16NO4PS/c1-3-15-12(14)13(11-7-5-4-6-8-11)18(19)16-9-10(2)17-18/h4-8,10H,3,9H2,1-2H3
Stored Murcko scaffold
[N](c1ccccc1)P2OCCO2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
89.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
301.3 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.503
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 · 4251736

  • Mitochondrial Fusion

    Dataset #19 · 4251736