Structure of molecule 25970

Molecule card · MolClass #25970

24783495

24783495: 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
24783495Antifungal Pump Inhibitors · compound_name
24783495Mitochondrial Fusion · compound_name
MolClass ID
25970
InChIKey
CWYORXVHNXIELJ-UHFFFAOYSA-N
Canonical SMILES
CC3CN2C=4NCN(CCc1ccccc1)CC=4(C(=O)N=C2S3)
Standard InChI
InChI=1S/C17H20N4OS/c1-12-9-21-15-14(16(22)19-17(21)23-12)10-20(11-18-15)8-7-13-5-3-2-4-6-13/h2-6,12,18H,7-11H2,1H3
Stored Murcko scaffold
N=1[CH]C2=C(NCN(C2)CCc3ccccc3)N4C1SCC4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
73.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.052
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 · 24783495

  • Mitochondrial Fusion

    Dataset #19 · 24783495