Molecule card · MolClass #16063

1966894

1966894: 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: 16063
InChIKey: MVHYQSQRNHVZTO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1Br)CN5CCCCC5(COC(=O)N2CCN(CC2)c4cc(nc3cc(nn34)C(C)(C)C)C(F)(F)F)
Standard InChI: InChI=1S/C30H38BrF3N6O3/c1-29(2,3)24-16-26-35-25(30(32,33)34)17-27(40(26)36-24)37-11-13-38(14-12-37)28(41)43-19-21-7-5-6-10-39(21)18-20-8-9-23(42-4)22(31)15-20/h8-9,15-17,21H,5-7,10-14,18-19H2,1-4H3
Stored Murcko scaffold: n1ccc(n2nccc12)N3CCN([CH]OCC4N(Cc5ccccc5)CCCC4)CC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 667.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.253; 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 · 1966894