Structure of molecule 30991

Molecule card · MolClass #30991

85272965

85272965: 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
85272965Antifungal Pump Inhibitors · compound_name
MolClass ID
30991
InChIKey
MCGPGUSLTPAGCR-RPPVKKOJSA-N
Canonical SMILES
CCCCCCCC(CC=CCCC(=O)N(C)CC(CC(=CC(=O)N1CC(=CC1(=O))OC)OC)=CCl)OC
Standard InChI
InChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20+,25-18+/t24-/m0/s1
Stored Murcko scaffold
[N]1[CH]C=CC1

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
21
CDK 2.12 · 2026-08-19
Topological polar surface area
85.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
553.131 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.946
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 · 85272965