Structure of molecule 33489

Molecule card · MolClass #33489

24825193

24825193: 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
24825193Antifungal Pump Inhibitors · compound_name
24825193Mitochondrial Fusion · compound_name
MolClass ID
33489
InChIKey
CLNSQWPZLVAXBW-UHFFFAOYSA-N
Canonical SMILES
C=CCn2c(C)cc(c1csc(NCC)n1)c2(C)
Standard InChI
InChI=1S/C14H19N3S/c1-5-7-17-10(3)8-12(11(17)4)13-9-18-14(16-13)15-6-2/h5,8-9H,1,6-7H2,2-4H3,(H,15,16)
Stored Murcko scaffold
n1cscc1-c2cc[nH]c2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
58.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
261.387 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.033
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 · 24825193

  • Mitochondrial Fusion

    Dataset #19 · 24825193