Molecule card · MolClass #15715

2060150

2060150: 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: 15715
InChIKey: NCNXULVCMORARX-NYMFISLZSA-N
Canonical SMILES: CC3(C)(C(O)C=CC4(C)(C5CCC2(C)(C(=CC(=O)OC2(c1ccoc1))C5(C)(OC(=O)CC34))))
Standard InChI: InChI=1S/C26H32O6/c1-23(2)17-12-21(29)32-26(5)16(24(17,3)10-7-19(23)27)6-9-25(4)18(26)13-20(28)31-22(25)15-8-11-30-14-15/h7-8,10-11,13-14,16-17,19,22,27H,6,9,12H2,1-5H3/t16?,17?,19-,22+,24-,25-,26-/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3C4O[CH]CC5CCC=CC5C4CCC32

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.

CC12CCC3C(C)(OC(=O)CC4C(C)(C)C(O)C=CC34C)C1=CC(=O)OC2c1ccoc1#155494

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.044; 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 · 2060150