Molecule card · MolClass #15360

3176058

3176058: 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: 15360
InChIKey: QGVLYPPODPLXMB-ICWWCJFESA-N
Canonical SMILES: CC4=CC2C(O)(CC(CO)=CC1C3C(C)(C)C3(O)(C(O)C(C)C12(O)))C4(=O)
Standard InChI: InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19+,20+/m1/s1
Stored Murcko scaffold: C=1[CH]C2CC=CC3C(CCC4CC34)C2C1

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.

LOPAC 01158#954
122634#9649
1952126#11471

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.052; 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 · 3176058