Molecule card · MolClass #31473

17401530

17401530: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17401530Antifungal Pump Inhibitors · compound_name
MolClass ID: 31473
InChIKey: XRZMVSYUKNSXCP-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(Cc2nc6c(cc2(CO1))c5N=CN(CC(=O)NC(c3ccccc3)c4ccccc4)C(=O)c5s6)
Standard InChI: InChI=1S/C29H26N4O3S/c1-29(2)14-22-20(16-36-29)13-21-25-26(37-27(21)31-22)28(35)33(17-30-25)15-23(34)32-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-13,17,24H,14-16H2,1-2H3,(H,32,34)
Stored Murcko scaffold: N1=CN([CH]c2sc3nc4c(cc3c12)COCC4)C[CH]NC(c5ccccc5)c6ccccc6

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.204; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 17401530