Molecule card · MolClass #31102

26670855

26670855: 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: 26670855Antifungal Pump Inhibitors · compound_name
MolClass ID: 31102
InChIKey: NGNMHUMNTPTJCX-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC4(CCO1)(C(Nc2ccccc2)=NC(N4(c3ccccc3))=S))
Standard InChI: InChI=1S/C21H23N3OS/c1-20(2)15-21(13-14-25-20)18(22-16-9-5-3-6-10-16)23-19(26)24(21)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,22,23,26)
Stored Murcko scaffold: N=1[CH]N(c2ccccc2)C3(C1Nc4ccccc4)CCOCC3

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.

14743254#41784
14730525#43107

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.027; 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 · 26670855