Molecule card · MolClass #1771

Antimycin A

Antimycin A: 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: Antimycin AFlucanozole Synergizer · compound_name
MolClass ID: 1771
InChIKey: UIFFUZWRFRDZJC-KSVNMYRZSA-N
Canonical SMILES: CCCCCCC2C(=O)OC(C)C(NC(=O)c1cccc(NC=O)c1(O))C(=O)OC(C)C2(OC(=O)CC(C)C)
Standard InChI: InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23?,25+/m1/s1
Stored Murcko scaffold: O1[CH]CCCO[CH]C(N[CH]c2ccccc2)C1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.239; 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.

Flucanozole Synergizer
Dataset #3 · Antimycin A