Molecule card · MolClass #25939

56463170

56463170: 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: 56463170Antifungal Pump Inhibitors · compound_name
MolClass ID: 25939
InChIKey: AKRQWYTYCZTTAV-OUQGXSTASA-N
Canonical SMILES: CCC(C)N1CCC3(CC1)(N=c4c2NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(C=COC5(C)(Oc6c(C)c(O)c(c2(O))c(c4(=N3))c6(C5(=O))))OC)
Standard InChI: InChI=1S/C46H62N4O11/c1-12-24(4)50-19-17-46(18-20-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-21-16-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)22(2)14-13-15-23(3)44(57)47-36(40(32)55)35(34)49-46/h13-16,21-22,24-27,30,37-38,41,52-55H,12,17-20H2,1-11H3,(H,47,57)/t22-,24?,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
Stored Murcko scaffold: N1=c2c(=NC13CCNCC3)c4c5ccc6OC(OC=CCCCCCCCCC=CC=C[CH]Nc2c5)[CH]c64

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 847.006 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.391; 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 · 56463170