Molecule card · MolClass #30591

24782190

24782190: 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: 24782190Antifungal Pump Inhibitors · compound_name
MolClass ID: 30591
InChIKey: BJMTWIVLZQVWQK-UHFFFAOYSA-N
Canonical SMILES: Cc3cnccc3(CN(C)C(=O)CC2C(=O)NCCN2(CC1CCCCC1))
Standard InChI: InChI=1S/C21H32N4O2/c1-16-13-22-9-8-18(16)15-24(2)20(26)12-19-21(27)23-10-11-25(19)14-17-6-4-3-5-7-17/h8-9,13,17,19H,3-7,10-12,14-15H2,1-2H3,(H,23,27)
Stored Murcko scaffold: n1ccc(cc1)C[N][CH]CC2[CH]NCCN2CC3CCCCC3

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: 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: 372.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.729; 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 · 24782190