Molecule card · MolClass #15524

1222926

1222926: 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: 15524
InChIKey: RBNKVQVDBZDTJT-UHFFFAOYSA-N
Canonical SMILES: CC=4NC=1CCCC(=O)C=1C(C2COc3ccccc3(C2(=O)))C=4C(=O)OCC5CCCO5
Standard InChI: InChI=1S/C25H25NO6/c1-14-21(25(29)32-12-15-6-5-11-30-15)22(23-18(26-14)8-4-9-19(23)27)17-13-31-20-10-3-2-7-16(20)24(17)28/h2-3,7,10,13,15,22,26H,4-6,8-9,11-12H2,1H3
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C([CH]OCC4OCCC4)=CNC5=C3[CH]CCC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.66; 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 · 1222926