Molecule card · MolClass #32913

24811453

24811453: 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: 24811453Antifungal Pump Inhibitors · compound_name
MolClass ID: 32913
InChIKey: BTLMATVPJQDJHB-UHFFFAOYSA-O
Canonical SMILES: COCc1cc(C)nc(c1(C#N))SCC[N+](C)(C)CC(=O)Nc2cccc(C)c2
Standard InChI: InChI=1S/C22H28N4O2S/c1-16-7-6-8-19(11-16)25-21(27)14-26(3,4)9-10-29-22-20(13-23)18(15-28-5)12-17(2)24-22/h6-8,11-12H,9-10,14-15H2,1-5H3/p+1
Stored Murcko scaffold: n1ccccc1SCC[NH2+]C[CH]Nc2ccccc2

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.119; 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 · 24811453