Molecule card · MolClass #34514

26724935

26724935: 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: 26724935Antifungal Pump Inhibitors · compound_name
MolClass ID: 34514
InChIKey: PQMIKCYZTBFGFU-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(cc1(OC))C3C(=C(C)Nc2ncnn23)C(=O)Nc4ccc(C)cc4(C)
Standard InChI: InChI=1S/C24H27N5O4/c1-13-7-8-17(14(2)9-13)28-23(30)21-15(3)27-24-25-12-26-29(24)22(21)16-10-19(32-5)20(33-6)11-18(16)31-4/h7-12,22H,1-6H3,(H,28,30)(H,25,26,27)
Stored Murcko scaffold: n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4ccccc4

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.

17510953#42200
17510954#44043
17505476#44808
7967674#46405
17401989#46459
4248490#47416
4261017#47557
864928#47661
4251488#47705
7969107#48606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.673; 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 · 26724935