Molecule card · MolClass #27972

856324

856324: 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: 856324Antifungal Pump Inhibitors · compound_name
MolClass ID: 27972
InChIKey: MLMUDYHPPDQANN-UHFFFAOYSA-N
Canonical SMILES: CC(C)Nc1nc(NC(C)C)nc(n1)N(C)n2cnnc2
Standard InChI: InChI=1S/C12H21N9/c1-8(2)15-10-17-11(16-9(3)4)19-12(18-10)20(5)21-6-13-14-7-21/h6-9H,1-5H3,(H2,15,16,17,18,19)
Stored Murcko scaffold: n1ncn(c1)Nc2ncncn2

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.

7973102#26032
26658952#33475
24803484#41107
848374#47292

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.876; 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 · 856324