Molecule card · MolClass #27856

49731300

49731300: 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: 49731300Antifungal Pump Inhibitors · compound_name
MolClass ID: 27856
InChIKey: DMABOCFLBVRBFY-UHFFFAOYSA-N
Canonical SMILES: CC4CCCC(C)N4(CCCNC(=O)CCN3C(=O)c1cccn1c2cccnc23)
Standard InChI: InChI=1S/C23H31N5O2/c1-17-7-3-8-18(2)26(17)15-6-13-24-21(29)11-16-28-22-19(9-4-12-25-22)27-14-5-10-20(27)23(28)30/h4-5,9-10,12,14,17-18H,3,6-8,11,13,15-16H2,1-2H3,(H,24,29)
Stored Murcko scaffold: n1cccc-2c1N([CH]c3cccn32)CC[CH]NCCCN4CCCCC4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.585; 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 · 49731300