Molecule card · MolClass #27281

17411876

17411876: 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: 17411876Antifungal Pump Inhibitors · compound_name
MolClass ID: 27281
InChIKey: AVNBFDWHRMCLPZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1N6C(=O)C3=C(c4ccccc4(CC23(CCCCC2)))n5cnnc56
Standard InChI: InChI=1S/C25H24N4O/c1-17-9-3-6-12-20(17)29-23(30)21-22(28-16-26-27-24(28)29)19-11-5-4-10-18(19)15-25(21)13-7-2-8-14-25/h3-6,9-12,16H,2,7-8,13-15H2,1H3
Stored Murcko scaffold: n1nc2n(c1)C=3c4ccccc4CC5(C3[CH]N2c6ccccc6)CCCCC5

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.

1974555#15959
17411780#51052

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.145; 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 · 17411876