Molecule card · MolClass #17774

1176071

1176071: 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: 17774
InChIKey: CISWULQPKDXMLH-UHFFFAOYSA-N
Canonical SMILES: CC1CC(=O)Oc2cc(ccc12)OCC(=O)NCC3CCCO3
Standard InChI: InChI=1S/C17H19NO5/c1-11-7-17(20)23-15-8-12(4-5-14(11)15)22-10-16(19)18-9-13-3-2-6-21-13/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19)
Stored Murcko scaffold: O1[CH]C=Cc2ccc(OC[CH]NCC3OCCC3)cc12

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: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.166; 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 · 1176071