Molecule card · MolClass #17478

1480576

1480576: 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

MolClass ID: 17478
InChIKey: XSJSOQKGRBKWAV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4c(C)c(C(=O)OCC)sc4(NC(=O)C(C)Sc3nnc(CNC(=O)c1ccco1)n3(c2ccc(F)cc2))
Standard InChI: InChI=1S/C28H28FN5O7S2/c1-5-39-26(37)21-15(3)22(27(38)40-6-2)43-25(21)31-23(35)16(4)42-28-33-32-20(14-30-24(36)19-8-7-13-41-19)34(28)18-11-9-17(29)10-12-18/h7-13,16H,5-6,14H2,1-4H3,(H,30,36)(H,31,35)
Stored Murcko scaffold: n1nc(n(c1SC[CH]Nc2sccc2)-c3ccccc3)CN[CH]c4occc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 629.683 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.326; 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.

Auto-fluorescence Prediction
Dataset #13 · 1480576