Molecule card · MolClass #27310

26660145

26660145: 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: 26660145Antifungal Pump Inhibitors · compound_name
MolClass ID: 27310
InChIKey: AECMGDGQAXXPFM-UHFFFAOYSA-N
Canonical SMILES: CN1Cc2c(CC1(C)(C))c4c(N)c(C#N)sc4(nc2N3CCOCC3)
Standard InChI: InChI=1S/C18H23N5OS/c1-18(2)8-11-12(10-22(18)3)16(23-4-6-24-7-5-23)21-17-14(11)15(20)13(9-19)25-17/h4-8,10,20H2,1-3H3
Stored Murcko scaffold: n1c2sccc2c3c(c1N4CCOCC4)CNCC3

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.

CCOC(=O)c1sc2nc(N3CCOCC3)c3CN(C)C(C)(C)Cc3c2c1N#150940

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.621; 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 · 26660145