Structure of molecule 13049

Molecule card · MolClass #13049

1917692

1917692: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
3715260Antifungal Pump Inhibitors · compound_name
3715260Mitochondrial Fusion · compound_name
MolClass ID
13049
InChIKey
CHSCODSBFVPMSQ-UHFFFAOYSA-N
Canonical SMILES
Cc1c(C)sc2ncn3cnnc3(c12)
Standard InChI
InChI=1S/C9H8N4S/c1-5-6(2)14-9-7(5)8-12-11-4-13(8)3-10-9/h3-4H,1-2H3
Stored Murcko scaffold
n1nc2c3ccsc3ncn2c1

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
71.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
204.253 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.668
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1917692

  • Antifungal Pump Inhibitors

    Dataset #18 · 3715260

  • Mitochondrial Fusion

    Dataset #19 · 3715260