Molecule card · MolClass #30996

14728633

14728633: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14728633Antifungal Pump Inhibitors · compound_name
14728633Mitochondrial Fusion · compound_name
MolClass ID: 30996
InChIKey: NXWUCXZUYXHAHV-RUXDESIVSA-N
Canonical SMILES: NC(=O)CC1NC(=O)c3cc(cc(c3(OCCC(NC(=O)C2CCCN2(C1(=O)))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H23IN6O8/c21-11-7-9(27(33)34)6-10-16(11)35-5-3-12(17(23)29)24-19(31)14-2-1-4-26(14)20(32)13(8-15(22)28)25-18(10)30/h6-7,12-14H,1-5,8H2,(H2,22,28)(H2,23,29)(H,24,31)(H,25,30)/t12?,13?,14-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]NC[CH]N3CCCC3[CH]NCCC1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 217.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.075; 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 · 14728633
Mitochondrial Fusion
Dataset #19 · 14728633