Molecule card · MolClass #26960

57267446

57267446: 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: 57267446Antifungal Pump Inhibitors · compound_name
MolClass ID: 26960
InChIKey: YFSJEWWJVAMBSR-RJXBTYEGSA-N
Canonical SMILES: CCC(C)C(N)c1cn(nn1)C(CC(N)=O)C(=O)N2CCNCC2
Standard InChI: InChI=1S/C15H27N7O2/c1-3-10(2)14(17)11-9-22(20-19-11)12(8-13(16)23)15(24)21-6-4-18-5-7-21/h9-10,12,14,18H,3-8,17H2,1-2H3,(H2,16,23)/t10-,12-,14?/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCNCC2

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.

24708144#29998
24707806#35764
24707814#35826
24708143#35831
24708104#35882
24707868#35916
24708164#35968
24708233#36000
24708065#36013
24707893#36130
24708114#36185
24707965#36195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.522; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 57267446