Molecule card · MolClass #34707

24789987

24789987: 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: 24789987Antifungal Pump Inhibitors · compound_name
MolClass ID: 34707
InChIKey: WCHXLTHUCTUJJR-UHFFFAOYSA-N
Canonical SMILES: CCN3C=C(C(=O)NCCCN1CCCC1)C(=O)c2cc(ccc23)S(=O)(=O)N4CCc5ccccc5(C4)
Standard InChI: InChI=1S/C28H34N4O4S/c1-2-31-20-25(28(34)29-13-7-16-30-14-5-6-15-30)27(33)24-18-23(10-11-26(24)31)37(35,36)32-17-12-21-8-3-4-9-22(21)19-32/h3-4,8-11,18,20H,2,5-7,12-17,19H2,1H3,(H,29,34)
Stored Murcko scaffold: S(c1ccc2NC=C([CH]NCCCN3CCCC3)[CH]c2c1)N4Cc5ccccc5CC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.661 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.629; 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 · 24789987