Molecule card · MolClass #8917

477-30-5

477-30-5: 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: 8917
InChIKey: NNJPGOLRFBJNIW-HNNXBMFYSA-N
Canonical SMILES: CNC2CCc1cc(OC)c(OC)c(OC)c1C3=CC=C(OC)C(=O)C=C23
Standard InChI: InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
Stored Murcko scaffold: C1=CC=C2c3ccccc3CCCC2=C[CH]1

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 00810#292
Trimethylcolchicinic acid#1484
Colchicine#1635
477-30-5#3054
53278#11213
49669917#26303
49669494#28580
COc1cc2CCC(N)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#155254
COc1cc2CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#156476

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.779; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 477-30-5