Molecule card · MolClass #28047

26659200

26659200: 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: 26659200Antifungal Pump Inhibitors · compound_name
MolClass ID: 28047
InChIKey: BZYJCCAEIYLMDX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc[n+](c1)C=5[N-]C(=O)SC=5(C=NNC(=O)CCn3c4ccccc4(c2ccccc23))
Standard InChI: InChI=1S/C25H21N5O2S/c1-17-7-6-13-29(16-17)24-22(33-25(32)27-24)15-26-28-23(31)12-14-30-20-10-4-2-8-18(20)19-9-3-5-11-21(19)30/h2-11,13,15-16H,12,14H2,1H3,(H-,26,27,28,31,32)
Stored Murcko scaffold: N(=CC=1S[CH][N-]C1[n+]2ccccc2)N[CH]CCn3c4ccccc4c5ccccc53

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.048; 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 · 26659200