Molecule card · MolClass #33536

56463288

56463288: 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: 56463288Antifungal Pump Inhibitors · compound_name
MolClass ID: 33536
InChIKey: PAOANWZGLPPROA-RQXXJAGISA-N
Canonical SMILES: CCNC(=O)C1OC(C(O)C1(O))n4cnc3c(N)nc(NCCc2ccc(CCC(=O)O)cc2)nc34
Standard InChI: InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
Stored Murcko scaffold: n1cc2ncn(c2nc1NCCc3ccccc3)C4OCCC4

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 00027#277
24867487#9364
Cl.CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12#153587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.22; 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 · 56463288