Molecule card · MolClass #32610

4249435

4249435: 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: 4249435Antifungal Pump Inhibitors · compound_name
MolClass ID: 32610
InChIKey: LKIVVHXRUQIQSS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C4=CN(CCOC)C(=O)c3c4(c2ccccc2n3(C))
Standard InChI: InChI=1S/C24H29N3O5/c1-4-32-24(30)16-9-11-26(12-10-16)22(28)18-15-27(13-14-31-3)23(29)21-20(18)17-7-5-6-8-19(17)25(21)2/h5-8,15-16H,4,9-14H2,1-3H3
Stored Murcko scaffold: n1cc([CH]N2CCCCC2)c3c(c1)[nH]c4ccccc43

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.

24785462#46723
CN1C=C(C(=O)N2CCC(CC2)C(N)=O)c2c3ccccc3n(C)c2C1=O#151602

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.33; 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 · 4249435