Molecule card · MolClass #30665

26657398

26657398: 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: 26657398Antifungal Pump Inhibitors · compound_name
MolClass ID: 30665
InChIKey: BZWBEGOSCKUGFQ-BFQLWNAOSA-N
Canonical SMILES: CCN2C(=O)C3CC4C7C(=O)N(CC)C(=O)C7(C(C)C=5C(=O)N6C(=O)OC(=NCC1CC1)C6(C)(C(C3(C2(=O)))C4=5))
Standard InChI: InChI=1S/C28H32N4O7/c1-5-30-21(33)14-9-13-17-15(11(3)16-18(13)23(35)31(6-2)22(16)34)25(37)32-27(38)39-26(29-10-12-7-8-12)28(32,4)20(17)19(14)24(30)36/h11-14,16,18-20H,5-10H2,1-4H3/b29-26-/t11-,13+,14+,16-,18+,19+,20-,28-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2CC=3[CH]N4[CH]OC(=NCC5CC5)C4C6C3C(CC7[CH][N][CH]C76)C2[CH]1

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.267; 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 · 26657398