Structure of molecule 31118

Molecule card · MolClass #31118

24782250

24782250: 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
24782250Antifungal Pump Inhibitors · compound_name
24782250Mitochondrial Fusion · compound_name
MolClass ID
31118
InChIKey
CMDWBBUODKESQD-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(c(O)c1)C(=O)OCC3=CC(=O)N4c2ccccc2SC4(=N3)
Standard InChI
InChI=1S/C18H12N2O5S/c21-11-5-6-12(14(22)8-11)17(24)25-9-10-7-16(23)20-13-3-1-2-4-15(13)26-18(20)19-10/h1-8,21-22H,9H2
Stored Murcko scaffold
N1=C2Sc3ccccc3N2[CH]C=C1CO[CH]c4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
124.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.365 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.508
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 · 24782250

  • Mitochondrial Fusion

    Dataset #19 · 24782250