Molecule card · MolClass #27142

24807349

24807349: 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: 24807349Antifungal Pump Inhibitors · compound_name
MolClass ID: 27142
InChIKey: DHOKHBXNKDRFNT-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCNc1cc(C)nc2C(=CC(=O)C(=O)c12)N3CCCCC3
Standard InChI: InChI=1S/C21H30N4O2/c1-4-24(5-2)12-9-22-16-13-15(3)23-20-17(25-10-7-6-8-11-25)14-18(26)21(27)19(16)20/h13-14H,4-12H2,1-3H3,(H,22,23)
Stored Murcko scaffold: n1cccc2cccc(c12)N3CCCCC3

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.

[O-][N+](=O)c1ccc(N2CCCC(O)C2)c2ncccc21#152586

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.455; 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 · 24807349