Molecule card · MolClass #17842

1979472

1979472: 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: 17842
InChIKey: OLFSKASIILWHJR-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(cc(c1(OC))Br)C5Nc3ccc2ccccc2c3C=4CC(C)(C)CC(=O)C=45
Standard InChI: InChI=1S/C28H28BrNO3/c1-5-33-23-13-17(12-20(29)27(23)32-4)26-25-19(14-28(2,3)15-22(25)31)24-18-9-7-6-8-16(18)10-11-21(24)30-26/h6-13,26,30H,5,14-15H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccc4ccccc4c3C5=C2[CH]CCC5

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.

1427688#12920
1363179#12923
1336210#12942
1443899#12995
CCOc1cc(ccc1O)C1Nc2ccc3ccccc3c2C2CC(C)(C)CC(=O)C1=2#150928
COC(=O)c1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2#152434
O=C1CCCC2=C1C(Nc1ccc3ccccc3c12)c1ccccc1#153439
CC(C)c1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2#153477
COc1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2#153496

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.169; 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 · 1979472