Molecule card · MolClass #25245

103512884

103512884: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103512884Liver Toxcicity · compound_name
49681782Antifungal Pump Inhibitors · compound_name
MolClass ID: 25245
InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
Canonical SMILES: CC1=NC(=O)c2cc(ccc2(N1))CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3
Standard InChI: InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
Stored Murcko scaffold: N1=CNc2ccc(cc2[CH]1)CNc3sccc3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.478; 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.

Liver Toxcicity
Dataset #17 · 103512884
Antifungal Pump Inhibitors
Dataset #18 · 49681782