Structure of molecule 33992

Molecule card · MolClass #33992

17504102

17504102: 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
17504102Antifungal Pump Inhibitors · compound_name
17504102Mitochondrial Fusion · compound_name
MolClass ID
33992
InChIKey
CVKJROZNDJZXHN-UHFFFAOYSA-N
Canonical SMILES
O=C4CC(c1ccccc1)Sc5nc(c2ccccc2)c(c3ccccc3)n45
Standard InChI
InChI=1S/C24H18N2OS/c27-21-16-20(17-10-4-1-5-11-17)28-24-25-22(18-12-6-2-7-13-18)23(26(21)24)19-14-8-3-9-15-19/h1-15,20H,16H2
Stored Murcko scaffold
n1c2SC(c3ccccc3)C[CH]n2c(-c4ccccc4)c1-c5ccccc5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
60.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.479 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.598
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 · 17504102

  • Mitochondrial Fusion

    Dataset #19 · 17504102