Molecule card · MolClass #15593

3054772

3054772: 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: 15593
InChIKey: NISPVUDLMHQFRQ-DIHFFYAYSA-N
Canonical SMILES: CC(C)(O)C=CC(=O)C(C)(O)C2C(O)CC3(C)(C4CC=C1C(C=C(O)C(=O)C1(C)(C))C4(C)(C(=O)CC23(C)))
Standard InChI: InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17?,19-,20+,23?,27+,28+,29+,30?/m1/s1
Stored Murcko scaffold: C=1[CH]CC2=CCC3C([CH]CC4CCCC43)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.

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.651 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.664; 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 · 3054772