Molecule card · MolClass #32036

856629

856629: 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: 856629Antifungal Pump Inhibitors · compound_name
MolClass ID: 32036
InChIKey: RXIZCTPLWQJTOD-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CC(=O)CSc1nc(N)nc(c1(C#N))SC
Standard InChI: InChI=1S/C13H16N4O3S2/c1-7(2)20-10(19)4-8(18)6-22-12-9(5-14)11(21-3)16-13(15)17-12/h7H,4,6H2,1-3H3,(H2,15,16,17)
Stored Murcko scaffold: n1cnccc1

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 01345#370
LOPAC 01098#750
636-26-0#2519
133762-82-0#2661
7627-38-5#3617
962-58-3#3718
56-04-2#3989
333-41-5#4609
66-75-1#4993
65-86-1#5787
1193-24-4#5851
133762-86-4#6048
3764-01-0#6272
133762-84-2#6532
41840-28-2#6807
56-05-3#7081
1023644#11615
1026338#11622
1037664#11987
1917431#12998

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.392; 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 · 856629