Molecule card · MolClass #30439

24834940

24834940: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24834940Antifungal Pump Inhibitors · compound_name
MolClass ID: 30439
InChIKey: MINKQMLOVWFCJM-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(c(O)c(c1)Cl)n2nc3ccccc3(n2)
Standard InChI: InChI=1S/C13H10ClN3O/c1-8-6-9(14)13(18)12(7-8)17-15-10-4-2-3-5-11(10)16-17/h2-7,18H,1H3
Stored Murcko scaffold: n1c2ccccc2nn1-c3ccccc3

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.

25973-55-1#2710
215245-16-2#4880
194590-84-6#5012
1920953#13514
1925649#17340
1280147#17730
49645112#31447
4262953#31471
49642934#33554
24804230#49434
24803606#49439

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.849; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24834940