Molecule card · MolClass #35216

17386281

17386281: 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: 17386281Antifungal Pump Inhibitors · compound_name
MolClass ID: 35216
InChIKey: LVUBBZPTPZIYDU-ZVHZXABRSA-N
Canonical SMILES: CC1CCN(CC1)c3cc(c(cc3(C=NNc2nnc(C)n2(N)))[N+](=O)[O-])N4CCC(C)CC4
Standard InChI: InChI=1S/C22H33N9O2/c1-15-4-8-28(9-5-15)19-13-20(29-10-6-16(2)7-11-29)21(31(32)33)12-18(19)14-24-26-22-27-25-17(3)30(22)23/h12-16H,4-11,23H2,1-3H3,(H,26,27)/b24-14+
Stored Murcko scaffold: n1nc(NN=Cc2ccc(cc2N3CCCCC3)N4CCCCC4)[nH]c1

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: 7; 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: 130.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.753; 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 · 17386281