Molecule card · MolClass #26351

49648844

49648844: 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: 49648844Antifungal Pump Inhibitors · compound_name
MolClass ID: 26351
InChIKey: OKBVVJOGVLARMR-VINNURBNSA-N
Canonical SMILES: C=CC=2CSC3C(NC(=O)C(=NOCC(=O)O)c1csc(N)n1)C(=O)N3(C=2(C(=O)O))
Standard InChI: InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9+/t10-,14-/m1/s1
Stored Murcko scaffold: n1cscc1[CH][CH]NC2[CH]N3C=CCSC32

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 00795#234
Cefotaxime sodium salt#1712
Cefixime#1869
103175310#25482
AZM757#92739
[Na+].[O-]C(=O)C1N2C(SCC=1COC(C)=O)C(NC(=O)C(=NOC)c1csc(N)n1)C2=O#153919
Nc1scc(n1)C(=NOCC(O)=O)C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O#155056
Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1#156070
C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1#156071
COCC1CSC2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C=1C(=O)OC(C)OC(=O)OC(C)C#156160

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 238.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.367; 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 · 49648844