Molecule card · MolClass #17641

1989614

1989614: 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: 17641
InChIKey: BLVOXDUJGAYPFA-ZRLKGHKBSA-N
Canonical SMILES: CCOc1cccc(c1(O))C5C(C=C)=CCC4C(=O)N(Nc2ccc(C)cc2)C(=O)C45(c3ccccc3)
Standard InChI: InChI=1S/C31H30N2O4/c1-4-21-16-19-25-29(35)33(32-23-17-14-20(3)15-18-23)30(36)31(25,22-10-7-6-8-11-22)27(21)24-12-9-13-26(28(24)34)37-5-2/h4,6-18,25,27,32,34H,1,5,19H2,2-3H3/t25-,27+,31+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)NN2[CH]C3CC=CC(c4ccccc4)C3([CH]2)c5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.571; 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.

Auto-fluorescence Prediction
Dataset #13 · 1989614