Structure of molecule 31915

Molecule card · MolClass #31915

24807912

24807912: 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
24807912Antifungal Pump Inhibitors · compound_name
24807912Mitochondrial Fusion · compound_name
MolClass ID
31915
InChIKey
NONJJLVGHLVQQM-UHFFFAOYSA-M
Canonical SMILES
CC(Oc1ccccc1)C(=O)NC2C(=O)N3C(C(=O)[O-])C(C)(C)SC23
Standard InChI
InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1
Stored Murcko scaffold
O(c1ccccc1)C[CH]NC2[CH]N3CCSC32

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
124.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.41 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.407
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 · 24807912

  • Mitochondrial Fusion

    Dataset #19 · 24807912