Molecule card · MolClass #29536

24840810

24840810: 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: 24840810Antifungal Pump Inhibitors · compound_name
MolClass ID: 29536
InChIKey: JJWASDPPNKOMHC-UHFFFAOYSA-N
Canonical SMILES: CCC1(C)(Cc2c(CO1)sc5c2c3ncnn3c4nnc(n45)SCC(=O)NCc6ccco6)
Standard InChI: InChI=1S/C21H21N7O3S2/c1-3-21(2)7-13-14(9-31-21)33-18-16(13)17-23-11-24-28(17)19-25-26-20(27(18)19)32-10-15(29)22-8-12-5-4-6-30-12/h4-6,11H,3,7-10H2,1-2H3,(H,22,29)
Stored Murcko scaffold: n1nc2-n3ncnc3-c4c(sc5c4CCOC5)-n2c1SC[CH]NCc6occc6

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: 7; 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: 166.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.182; 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 · 24840810