Structure of molecule 31092

Molecule card · MolClass #31092

17512725

17512725: 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
17512725Antifungal Pump Inhibitors · compound_name
17512725Mitochondrial Fusion · compound_name
MolClass ID
31092
InChIKey
VJZFVMRQLJQOKM-UHFFFAOYSA-N
Canonical SMILES
CC(C(=O)Nc1ccccc1)Sc2nnc3c(n2)C4CCC3(C)C4(C)(C)
Standard InChI
InChI=1S/C20H24N4OS/c1-12(17(25)21-13-8-6-5-7-9-13)26-18-22-15-14-10-11-20(4,19(14,2)3)16(15)23-24-18/h5-9,12,14H,10-11H2,1-4H3,(H,21,25)
Stored Murcko scaffold
n1nc2c(nc1SC[CH]Nc3ccccc3)C4CCC2C4

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
93.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.498 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.495
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 · 17512725

  • Mitochondrial Fusion

    Dataset #19 · 17512725