Structure of molecule 27816

Molecule card · MolClass #27816

14729181

14729181: 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
14729181Antifungal Pump Inhibitors · compound_name
14729181Mitochondrial Fusion · compound_name
MolClass ID
27816
InChIKey
SKKIAQQWZFPTCT-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c1c(ccs1)n3cccc3(C(=O)C(=O)N2CC(C)OC(C)C2)
Standard InChI
InChI=1S/C18H20N2O5S/c1-11-9-19(10-12(2)25-11)17(22)15(21)13-5-4-7-20(13)14-6-8-26-16(14)18(23)24-3/h4-8,11-12H,9-10H2,1-3H3
Stored Murcko scaffold
O1CCN([CH][CH]c2cccn2-c3cscc3)CC1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
106.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.429 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.706
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 · 14729181

  • Mitochondrial Fusion

    Dataset #19 · 14729181