Structure of molecule 31013

Molecule card · MolClass #31013

16952449

16952449: 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
16952449Antifungal Pump Inhibitors · compound_name
MolClass ID
31013
InChIKey
FCHAMQYISDHWJM-CAPFRKAQSA-N
Canonical SMILES
CNC(=O)c5c(C)nc(N3N=C1C(CCCC1C3(c2ccccc2))=Cc4ccccc4)s5
Standard InChI
InChI=1S/C26H26N4OS/c1-17-24(25(31)27-2)32-26(28-17)30-23(19-12-7-4-8-13-19)21-15-9-14-20(22(21)29-30)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,23H,9,14-15H2,1-2H3,(H,27,31)/b20-16+
Stored Murcko scaffold
n1ccsc1N2N=C3C(=Cc4ccccc4)CCCC3C2c5ccccc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
85.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
442.578 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.611
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 · 16952449