Molecule card · MolClass #31180

17387152

17387152: 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: 17387152Antifungal Pump Inhibitors · compound_name
MolClass ID: 31180
InChIKey: XEWMXKPFRQWOAE-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1cnn(c1(C))c2cc(ncn2)Oc3ccc(F)cc3
Standard InChI: InChI=1S/C16H13FN4O2/c1-10-14(11(2)22)8-20-21(10)15-7-16(19-9-18-15)23-13-5-3-12(17)4-6-13/h3-9H,1-2H3
Stored Murcko scaffold: n1cnc(cc1Oc2ccccc2)-n3nccc3

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.

ZINC19910125#23625
17388598#27363
14741161#31332
17386368#40440
17388596#42701
17406913#44731

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.999; 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 · 17387152