Molecule card · MolClass #28627

26726308

26726308: 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: 26726308Antifungal Pump Inhibitors · compound_name
MolClass ID: 28627
InChIKey: VKKHDSYXTBMPII-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(C1(CN2CC3(CN(C1)C2(C(O)C(O)C(O)CO))([N+](=O)[O-]))[N+](=O)[O-])
Standard InChI: InChI=1S/C14H24N4O8/c1-12(2)13(17(23)24)4-15-6-14(12,18(25)26)7-16(5-13)11(15)10(22)9(21)8(20)3-19/h8-11,19-22H,3-7H2,1-2H3
Stored Murcko scaffold: N12CN3CC(C1)CC(C2)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.

1783173#18416
859338#29245
17504097#36893

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.691; 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 · 26726308