Molecule card · MolClass #35301

14731537

14731537: 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: 14731537Antifungal Pump Inhibitors · compound_name
MolClass ID: 35301
InChIKey: HCIYZCVSPKOWKO-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2cc(C)nc(C)n2)N3C(=O)c4ccccc4(C3(=O))
Standard InChI: InChI=1S/C26H27N5O5S/c1-15(2)13-22(31-25(33)20-7-5-6-8-21(20)26(31)34)24(32)29-18-9-11-19(12-10-18)37(35,36)30-23-14-16(3)27-17(4)28-23/h5-12,14-15,22H,13H2,1-4H3,(H,29,32)(H,27,28,30)
Stored Murcko scaffold: n1cnc(cc1)NSc2ccc(cc2)N[CH]Cn3cc4ccccc4c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.591; 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 · 14731537