Molecule card · MolClass #27775

24824069

24824069: 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: 24824069Antifungal Pump Inhibitors · compound_name
MolClass ID: 27775
InChIKey: KFAZOAVBYQAACA-BXKDBHETSA-N
Canonical SMILES: CC=1CSC2C(NC(=O)CCCC(=O)O)C(=O)N2(C=1(C(=O)O))
Standard InChI: InChI=1S/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12-/m1/s1
Stored Murcko scaffold: S1CC=CN2[CH]CC12

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.

LOPAC 00765#1218
Cephalosporanic acid, 7-amino#1646
74006-72-7#4495
11957494#9483
49734236#26349
24787016#36307
[Zn+2].[O-]C(=O)C(N)CCCC(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O#153905
CC(=O)OCC1CSC2C(N)C(=O)N2C=1C(O)=O#155356
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1.[Na+]#155831

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.769; 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 · 24824069