Molecule card · MolClass #35516

24835499

24835499: 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: 24835499Antifungal Pump Inhibitors · compound_name
MolClass ID: 35516
InChIKey: LTNKTZLUELXRHA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c5cc(C(=O)Nc2cc(ccc2N3CCOCC3)S(=O)(=O)N4CCOCC4)c6ccccc6(n5)
Standard InChI: InChI=1S/C31H32N4O6S/c1-39-23-8-6-22(7-9-23)28-21-26(25-4-2-3-5-27(25)32-28)31(36)33-29-20-24(42(37,38)35-14-18-41-19-15-35)10-11-30(29)34-12-16-40-17-13-34/h2-11,20-21H,12-19H2,1H3,(H,33,36)
Stored Murcko scaffold: n1c2ccccc2c([CH]Nc3cc(SN4CCOCC4)ccc3N5CCOCC5)cc1-c6ccccc6

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 588.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.657; 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 · 24835499