Molecule card · MolClass #28890

861408

861408: 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: 861408Antifungal Pump Inhibitors · compound_name
MolClass ID: 28890
InChIKey: NWZQLOQRFLXCRT-HYARGMPZSA-N
Canonical SMILES: CC1(C)(CC(CC(C)(C)N1)NC(=O)C23(CCC(C)(C(C2)=NO)C3(C)(C)))
Standard InChI: InChI=1S/C20H35N3O2/c1-16(2)10-13(11-17(3,4)23-16)21-15(24)20-9-8-19(7,18(20,5)6)14(12-20)22-25/h13,23,25H,8-12H2,1-7H3,(H,21,24)/b22-14+
Stored Murcko scaffold: [CH](NC1CCNCC1)C23C[CH]C(CC2)C3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.816; 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 · 861408