Molecule card · MolClass #34634

24814188

24814188: 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: 24814188Antifungal Pump Inhibitors · compound_name
MolClass ID: 34634
InChIKey: JMCYRCAARGLJDG-UHFFFAOYSA-N
Canonical SMILES: O=C(CSC5=Nc1ccccc1C4=NC(CC(=O)N2CCN(CC2)c3ccccc3)C(=O)N45)NCC6CCCO6
Standard InChI: InChI=1S/C29H32N6O4S/c36-25(30-18-21-9-6-16-39-21)19-40-29-32-23-11-5-4-10-22(23)27-31-24(28(38)35(27)29)17-26(37)34-14-12-33(13-15-34)20-7-2-1-3-8-20/h1-5,7-8,10-11,21,24H,6,9,12-19H2,(H,30,36)
Stored Murcko scaffold: N=1c2ccccc2C3=NC([CH]N3C1SC[CH]NCC4OCCC4)C[CH]N5CCN(c6ccccc6)CC5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.659; 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 · 24814188