Molecule card · MolClass #17606

1871365

1871365: 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: 17606
InChIKey: WMTXUNDSEIEXRZ-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1(O))[N+](=O)[O-])C3C(=C(C)NC=2CC(CC(=O)C=23)c4cccs4)C(=O)OCC5CCCO5
Standard InChI: InChI=1S/C27H28N2O8S/c1-14-23(27(32)37-13-17-5-3-7-36-17)24(16-10-19(29(33)34)26(31)21(12-16)35-2)25-18(28-14)9-15(11-20(25)30)22-6-4-8-38-22/h4,6,8,10,12,15,17,24,28,31H,3,5,7,9,11,13H2,1-2H3
Stored Murcko scaffold: O([CH]C1=CNC2=C([CH]CC(c3sccc3)C2)C1c4ccccc4)CC5OCCC5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.989; 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 · 1871365