Molecule card · MolClass #17623

2070357

2070357: 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: 17623
InChIKey: KQTVPVCNVFAVQT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1c(ccs1)OC(=O)C3CCCNC3(Oc2ccccc2)
Standard InChI: InChI=1S/C18H13NO5S/c1-22-18(21)15-14(9-11-25-15)24-17(20)13-8-5-10-19-16(13)23-12-6-3-2-4-7-12/h2-11H,1H3
Stored Murcko scaffold: n1cccc([CH]Oc2cscc2)c1Oc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.301; 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 · 2070357