Structure of molecule 25990

Molecule card · MolClass #25990

17515670

17515670: 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
17515670Antifungal Pump Inhibitors · compound_name
17515670Mitochondrial Fusion · compound_name
MolClass ID
25990
InChIKey
VISZQAJOSVWYIE-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C4(O)(C[N+](c2ccccc2)=C3N4(CCS3))
Standard InChI
InChI=1S/C18H19N2OS/c1-14-7-9-15(10-8-14)18(21)13-19(16-5-3-2-4-6-16)17-20(18)11-12-22-17/h2-10,21H,11-13H2,1H3/q+1
Stored Murcko scaffold
S1C=2N(CC1)C(c3ccccc3)C[N+]2c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
51.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.667
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 · 17515670

  • Mitochondrial Fusion

    Dataset #19 · 17515670