Structure of molecule 29529

Molecule card · MolClass #29529

24781537

24781537: 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
24781537Antifungal Pump Inhibitors · compound_name
MolClass ID
29529
InChIKey
DIMVJGVLOZDYKD-UHFFFAOYSA-N
Canonical SMILES
COc4cccc(CN3CCNC(=O)C3(CC(=O)NCc1cn2cccc(C)c2(n1)))c4(OC)
Standard InChI
InChI=1S/C24H29N5O4/c1-16-6-5-10-29-15-18(27-23(16)29)13-26-21(30)12-19-24(31)25-9-11-28(19)14-17-7-4-8-20(32-2)22(17)33-3/h4-8,10,15,19H,9,11-14H2,1-3H3,(H,25,31)(H,26,30)
Stored Murcko scaffold
n1c2ccccn2cc1CN[CH]CC3[CH]NCCN3Cc4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
97.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.519 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.041
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 · 24781537