Molecule card · MolClass #34115

87334304

87334304: 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: 87334304Antifungal Pump Inhibitors · compound_name
MolClass ID: 34115
InChIKey: JTXAJEKAJALIJE-FYYLOGMGSA-N
Canonical SMILES: O=C1OCCN1C(=O)C4C(c2ccc(F)cc2)C(=NN4(c3ccccc3))c5cccc(c5)Cl
Standard InChI: InChI=1S/C25H19ClFN3O3/c26-18-6-4-5-17(15-18)22-21(16-9-11-19(27)12-10-16)23(24(31)29-13-14-33-25(29)32)30(28-22)20-7-2-1-3-8-20/h1-12,15,21,23H,13-14H2/t21-,23-/m1/s1
Stored Murcko scaffold: N1=C(c2ccccc2)C(c3ccccc3)C([CH]N4[CH]OCC4)N1c5ccccc5

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.

24708147#47333
24708206#48601
24707990#48604
24707791#48612

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.889 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.297; 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 · 87334304