Structure of molecule 29581

Molecule card · MolClass #29581

24809318

24809318: 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
24809318Antifungal Pump Inhibitors · compound_name
24809318Mitochondrial Fusion · compound_name
MolClass ID
29581
InChIKey
SXGQRQVITZAZLR-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccccc3(C)
Standard InChI
InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-10-8-23-14(17)12(10)15(20)19(18-13)11-7-5-4-6-9(11)2/h4-8H,3,17H2,1-2H3
Stored Murcko scaffold
N1=Cc2cscc2[CH]N1c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
113.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.949
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 · 24809318

  • Mitochondrial Fusion

    Dataset #19 · 24809318