Structure of molecule 31028

Molecule card · MolClass #31028

16952625

16952625: 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
16952625Antifungal Pump Inhibitors · compound_name
16952625Mitochondrial Fusion · compound_name
MolClass ID
31028
InChIKey
PVHWUCFORPMDPW-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)Cc3csc(NC(=O)NC1(Oc2ccc(cc2(O1))Cl)C(F)(F)F)n3
Standard InChI
InChI=1S/C16H13ClF3N3O5S/c1-2-26-12(24)6-9-7-29-14(21-9)22-13(25)23-16(15(18,19)20)27-10-4-3-8(17)5-11(10)28-16/h3-5,7H,2,6H2,1H3,(H2,21,22,23,25)
Stored Murcko scaffold
n1ccsc1N[CH]NC2Oc3ccccc3O2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
127.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.806 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.499
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 · 16952625

  • Mitochondrial Fusion

    Dataset #19 · 16952625