Molecule card · MolClass #17272

2021444

2021444: 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: 17272
InChIKey: FKWOQKZBYPFBLC-APJNYFBKSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCCO))c3cccc2c4ccccc4(Cc23))C(=O)N(C)CC(OC)OC
Standard InChI: InChI=1S/C29H37NO6/c1-5-35-29-23(14-9-15-31)25(17-26(36-29)28(32)30(2)18-27(33-3)34-4)22-13-8-12-21-20-11-7-6-10-19(20)16-24(21)22/h6-8,10-13,17,23,25,27,29,31H,5,9,14-16,18H2,1-4H3/t23-,25+,29+/m1/s1
Stored Murcko scaffold: O1C=CC(c2cccc3-c4ccccc4Cc32)CC1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.316; 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 · 2021444