Molecule card · MolClass #34117

85271673

85271673: 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: 85271673Antifungal Pump Inhibitors · compound_name
MolClass ID: 34117
InChIKey: UKMRBMDAHAXLBL-UHFFFAOYSA-N
Canonical SMILES: CCCCOc1ccc(cc1)C(=O)NCC(=O)OCC(=O)C2=C(N)N(C)C(=O)N(C)C2(=O)
Standard InChI: InChI=1S/C21H26N4O7/c1-4-5-10-31-14-8-6-13(7-9-14)19(28)23-11-16(27)32-12-15(26)17-18(22)24(2)21(30)25(3)20(17)29/h6-9H,4-5,10-12,22H2,1-3H3,(H,23,28)
Stored Murcko scaffold: n1cncc(c1)[CH]CO[CH]CN[CH]c2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.165; 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 · 85271673