Structure of molecule 35152

Molecule card · MolClass #35152

17415700

17415700: 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
17415700Antifungal Pump Inhibitors · compound_name
17415700Mitochondrial Fusion · compound_name
MolClass ID
35152
InChIKey
OBFCUFFATXTFJZ-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1ccccc1Cl)c3ccccc3(Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)
Standard InChI
InChI=1S/C20H12ClF3N2O4/c21-14-6-2-3-7-15(14)25-19(27)13-5-1-4-8-17(13)30-18-10-9-12(20(22,23)24)11-16(18)26(28)29/h1-11H,(H,25,27)
Stored Murcko scaffold
O(c1ccccc1)c2ccccc2[CH]Nc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
81.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.769 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.913
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 · 17415700

  • Mitochondrial Fusion

    Dataset #19 · 17415700