Molecule card · MolClass #15840

1989799

1989799: 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: 15840
InChIKey: DEMSCSNDFDYYHK-DISODBICSA-N
Canonical SMILES: CCOc1cc(ccc1(O))C3C(C=C)=CCC2C(=O)N(C(=O)C23(C))c4cc(nn4(C))c6c(C)c5cc(ccc5s6)Cl
Standard InChI: InChI=1S/C32H30ClN3O4S/c1-6-18-8-11-22-30(38)36(31(39)32(22,4)28(18)19-9-12-24(37)25(14-19)40-7-2)27-16-23(34-35(27)5)29-17(3)21-15-20(33)10-13-26(21)41-29/h6,8-10,12-16,22,28,37H,1,7,11H2,2-5H3/t22-,28+,32+/m0/s1
Stored Murcko scaffold: n1[nH]c(cc1-c2sc3ccccc3c2)N4[CH]C5CC=CC(c6ccccc6)C5[CH]4

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: 4; 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: 112.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 588.119 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.634; 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 · 1989799