Molecule card · MolClass #34198

56316738

56316738: 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: 56316738Antifungal Pump Inhibitors · compound_name
MolClass ID: 34198
InChIKey: KRUHKRZVYHWQFD-UHFFFAOYSA-N
Canonical SMILES: CCCCN1C(N)=C(C(=O)NC1(=O))N(CC(C)C)C(=O)CN3C(=O)NC2(CC(C)CC(C)(C)C2)C3(=O)
Standard InChI: InChI=1S/C25H40N6O5/c1-7-8-9-29-19(26)18(20(33)27-22(29)35)30(12-15(2)3)17(32)13-31-21(34)25(28-23(31)36)11-16(4)10-24(5,6)14-25/h15-16H,7-14,26H2,1-6H3,(H,28,36)(H,27,33,35)
Stored Murcko scaffold: [N]1[CH]N[CH]C([N][CH]CN2[CH]NC3([CH]2)CCCCC3)=C1

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.009; 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 · 56316738