Molecule card · MolClass #29604

85149164

85149164: 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: 85149164Antifungal Pump Inhibitors · compound_name
MolClass ID: 29604
InChIKey: ZSSIVXBCHJDPDR-IVCGCYSZSA-N
Canonical SMILES: CCC(C)(O)C(=O)NC2CCCN2(C(=O)C=Cc1ccccc1)
Standard InChI: InChI=1S/C18H24N2O3/c1-3-18(2,23)17(22)19-15-10-7-13-20(15)16(21)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15,23H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t15-,18?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]N2CCCC2

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.

DP 00518#80925
N#CC(=Cc1c(Cl)cccc1Cl)C(=O)N1CCCC1#151787

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.407; 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 · 85149164