Molecule card · MolClass #32569

24782700

24782700: 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: 24782700Antifungal Pump Inhibitors · compound_name
MolClass ID: 32569
InChIKey: BBIHGPGVGCOXHP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3cn2CCCCCc2[n+]3C5=C(C)N(C)N(c4ccccc4)C5(=O)
Standard InChI: InChI=1S/C26H29N4O2/c1-19-25(26(31)30(27(19)2)21-10-6-4-7-11-21)29-23(20-13-15-22(32-3)16-14-20)18-28-17-9-5-8-12-24(28)29/h4,6-7,10-11,13-16,18H,5,8-9,12,17H2,1-3H3/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2cn3c([n+]2C4=CNN([CH]4)c5ccccc5)CCCCC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.853; 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 · 24782700