Structure of molecule 35111

Molecule card · MolClass #35111

17504105

17504105: 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
17504105Antifungal Pump Inhibitors · compound_name
17504105Mitochondrial Fusion · compound_name
MolClass ID
35111
InChIKey
VAPNKGUWTOFGPK-UHFFFAOYSA-N
Canonical SMILES
O=C(NC(N1CCN(CC1)Cc2ccc3OCOc3(c2))=S)c4ccc(cc4)Cl
Standard InChI
InChI=1S/C20H20ClN3O3S/c21-16-4-2-15(3-5-16)19(25)22-20(28)24-9-7-23(8-10-24)12-14-1-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2,(H,22,25,28)
Stored Murcko scaffold
O1c2ccc(cc2OC1)CN3CCN([CH]N[CH]c4ccccc4)CC3

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
4
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
86.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
417.911 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.597
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 · 17504105

  • Mitochondrial Fusion

    Dataset #19 · 17504105