Molecule card · MolClass #26349

49734236

49734236: 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: 49734236Antifungal Pump Inhibitors · compound_name
MolClass ID: 26349
InChIKey: QIPZGCGJMDQNCI-ZWNOBZJWSA-N
Canonical SMILES: CCCNC1C(=O)N2C(=C(C)CSC12)C(=O)OCCC
Standard InChI: InChI=1S/C14H22N2O3S/c1-4-6-15-10-12(17)16-11(14(18)19-7-5-2)9(3)8-20-13(10)16/h10,13,15H,4-8H2,1-3H3/t10-,13-/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
24824069#27775
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.5; 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 · 49734236