Molecule card · MolClass #30345

26666272

26666272: 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: 26666272Antifungal Pump Inhibitors · compound_name
MolClass ID: 30345
InChIKey: YBJHLTVEIBSAAQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)C3=C(O)C=2CCCCC=2N(CC(C)C)C3(=O)
Standard InChI: InChI=1S/C21H27N3O5S/c1-4-29-16(25)9-13-11-30-21(22-13)23-19(27)17-18(26)14-7-5-6-8-15(14)24(20(17)28)10-12(2)3/h11-12,26H,4-10H2,1-3H3,(H,22,23,27)
Stored Murcko scaffold: n1ccsc1N[CH]c2cnc3c(c2)CCCC3

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.

K844-0920#24876
859526#52384
852220#52445

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.205; 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 · 26666272