Structure of molecule 18285

Molecule card · MolClass #18285

3103962

3103962: 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
18285
InChIKey
DPMRXCGDQWBYHC-GAWFAOKJSA-N
Canonical SMILES
COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(OC1(=O))C(C)C(O)C(C)C2CC(O)C(C)C(O2)C(C)C
Standard InChI
InChI=1S/C35H58O8/c1-19(2)33-24(7)27(36)18-29(42-33)25(8)32(38)26(9)34-28(40-10)14-12-13-20(3)15-22(5)31(37)23(6)16-21(4)17-30(41-11)35(39)43-34/h12-14,16-17,19,22-29,31-34,36-38H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,30-17-/t22-,23-,24+,25-,26+,27-,28+,29-,31+,32+,33-,34?/m1/s1
Stored Murcko scaffold
O1[CH]C=CC=CCCCCC=CC=CCC1CCCC2OCCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
114.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
606.832 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.841
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 · 3103962