Molecule card · MolClass #30403

14733676

14733676: 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: 14733676Antifungal Pump Inhibitors · compound_name
MolClass ID: 30403
InChIKey: KYSSKEZOKFBQQQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2c(C)nn(c1ccccc1)c2n3cccc3
Standard InChI: InChI=1S/C16H15N3O2/c1-12-14(16(20)21-2)15(18-10-6-7-11-18)19(17-12)13-8-4-3-5-9-13/h3-11H,1-2H3
Stored Murcko scaffold: n1ccc(-n2cccc2)n1-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.

2069691#15579
17409768#28431
4250754#28783
24821128#32152

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 49.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.357; 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 · 14733676