Structure of molecule 35227

Molecule card · MolClass #35227

16952898

16952898: 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
16952898Antifungal Pump Inhibitors · compound_name
16952898Mitochondrial Fusion · compound_name
MolClass ID
35227
InChIKey
UWGHVTMJSFNNNN-UHFFFAOYSA-N
Canonical SMILES
O=C2Oc1ccccc1C5=C2C(Nc4ccc3ccccc3c45)c6ccc(cc6)Cl
Standard InChI
InChI=1S/C26H16ClNO2/c27-17-12-9-16(10-13-17)25-24-23(19-7-3-4-8-21(19)30-26(24)29)22-18-6-2-1-5-15(18)11-14-20(22)28-25/h1-14,25,28H
Stored Murcko scaffold
O1[CH]C2=C(c3ccccc13)c4c(ccc5ccccc54)NC2c6ccccc6

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
409.865 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.384
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 · 16952898

  • Mitochondrial Fusion

    Dataset #19 · 16952898