Molecule card · MolClass #28338

26666395

26666395: 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: 26666395Antifungal Pump Inhibitors · compound_name
MolClass ID: 28338
InChIKey: CCKGUXVAMPSUSD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C3C2C(=O)N(C(=O)C2N4CCCN34)c5ccc(C)cc5
Standard InChI: InChI=1S/C22H23N3O2/c1-14-4-8-16(9-5-14)19-18-20(24-13-3-12-23(19)24)22(27)25(21(18)26)17-10-6-15(2)7-11-17/h4-11,18-20H,3,12-13H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3N4N(CCC4)C(c5ccccc5)C3[CH]2

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.

24809950#36126
24807915#36577

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.362; 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 · 26666395