Molecule card · MolClass #31439

14719199

14719199: 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: 14719199Antifungal Pump Inhibitors · compound_name
MolClass ID: 31439
InChIKey: JQVJDOUPAIXSQL-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C13(CC2CC(C1)CC(C2)(C3)n4cnc(n4)Cl)
Standard InChI: InChI=1S/C14H18ClN3O2/c1-20-11(19)13-3-9-2-10(4-13)6-14(5-9,7-13)18-8-16-12(15)17-18/h8-10H,2-7H2,1H3
Stored Murcko scaffold: n1cnn(c1)C23CC4CC(CC(C4)C2)C3

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.

17412189#28291
4243857#31614
17510998#35912
14730564#43789

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: 295.765 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.419; 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 · 14719199