Structure of molecule 31641

Molecule card · MolClass #31641

7975528

7975528: 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
7975528Antifungal Pump Inhibitors · compound_name
7975528Mitochondrial Fusion · compound_name
MolClass ID
31641
InChIKey
APVRWJPHJGBMDM-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Nc2c1ccccc1n(C(C)=O)c2Cl
Standard InChI
InChI=1S/C12H11ClN2O2/c1-7(16)14-11-9-5-3-4-6-10(9)15(8(2)17)12(11)13/h3-6H,1-2H3,(H,14,16)
Stored Murcko scaffold
[N]1C=Cc2ccccc12

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
3
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
51.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
250.681 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.757
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 · 7975528

  • Mitochondrial Fusion

    Dataset #19 · 7975528