Molecule card · MolClass #29533

24798672

24798672: 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: 24798672Antifungal Pump Inhibitors · compound_name
MolClass ID: 29533
InChIKey: OWUXSMQKGXIGRY-UHFFFAOYSA-N
Canonical SMILES: CCn4ccnc4(CNC(=O)CC3C(=O)NCCN3(CC(c1ccccc1)c2ccccc2))
Standard InChI: InChI=1S/C26H31N5O2/c1-2-30-15-13-27-24(30)18-29-25(32)17-23-26(33)28-14-16-31(23)19-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,15,22-23H,2,14,16-19H2,1H3,(H,28,33)(H,29,32)
Stored Murcko scaffold: n1cc[nH]c1CN[CH]CC2[CH]NCCN2CC(c3ccccc3)c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.203; 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 · 24798672