Molecule card · MolClass #34227

49819530

49819530: 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: 49819530Antifungal Pump Inhibitors · compound_name
MolClass ID: 34227
InChIKey: KXWCJVZZXBUEEZ-UHFFFAOYSA-N
Canonical SMILES: CC(Oc1ccccc1)C(=O)N(CCC2=CCCCC2)C=4C(=O)NC(=O)N(Cc3ccccc3)C=4(N)
Standard InChI: InChI=1S/C28H32N4O4/c1-20(36-23-15-9-4-10-16-23)27(34)31(18-17-21-11-5-2-6-12-21)24-25(29)32(28(35)30-26(24)33)19-22-13-7-3-8-14-22/h3-4,7-11,13-16,20H,2,5-6,12,17-19,29H2,1H3,(H,30,33,35)
Stored Murcko scaffold: O(c1ccccc1)C[CH]N(C=2[CH]N[CH]N(C2)Cc3ccccc3)CCC4=CCCCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.579 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.456; 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 · 49819530