Molecule card · MolClass #29077

24799691

24799691: 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: 24799691Antifungal Pump Inhibitors · compound_name
MolClass ID: 29077
InChIKey: MCFIWMZJLSBYIX-UHFFFAOYSA-N
Canonical SMILES: CCn2ccnc2(CN(C)Cc1nc(CCC(C)C)no1)
Standard InChI: InChI=1S/C15H25N5O/c1-5-20-9-8-16-14(20)10-19(4)11-15-17-13(18-21-15)7-6-12(2)3/h8-9,12H,5-7,10-11H2,1-4H3
Stored Murcko scaffold: n1oc(nc1)CNCc2ncc[nH]2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.484; 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 · 24799691