Molecule card · MolClass #31593

17402142

17402142: 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: 17402142Antifungal Pump Inhibitors · compound_name
MolClass ID: 31593
InChIKey: YJIOWLKQQJIETR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(c(F)c1)n2cnc(n2)Cl
Standard InChI: InChI=1S/C10H7ClFN3O2/c1-17-9(16)6-2-3-8(7(12)4-6)15-5-13-10(11)14-15/h2-5H,1H3
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2

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.

651209#11036
1452532#15227
1911158#15290
2075243#15302
24805609#31532
7975773#32803
24821581#34614
24817799#36329
14730332#36952
17402411#37205
22415511#37303
17402115#37967
24819295#42192
24807205#42579
858647#43293
14729039#44001
24821526#45437
CSc1nn(c(N)n1)c1ccccc1#154551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 57.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 255.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.349; 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 · 17402142