Molecule card · MolClass #17837

1677964

1677964: 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: 17837
InChIKey: SQEHLXZIOVCQDW-UHFFFAOYSA-N
Canonical SMILES: COc1cc(ccc1(O))C3Nc4ccc(cc4(NC=2CCCC(=O)C=23))C(=O)c5ccccc5
Standard InChI: InChI=1S/C27H24N2O4/c1-33-24-15-17(11-13-22(24)30)26-25-20(8-5-9-23(25)31)28-21-14-18(10-12-19(21)29-26)27(32)16-6-3-2-4-7-16/h2-4,6-7,10-15,26,28-30H,5,8-9H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccc3NC(c4ccccc4)C=5[CH]CCCC5Nc3c2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.402; 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 · 1677964