Molecule card · MolClass #18516

1970899

1970899: 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: 18516
InChIKey: SATVLVYEJAZVPV-UHFFFAOYSA-N
Canonical SMILES: CCCCCC3CCN5C(c1ccc(cc1)Br)C2CC=CC2c4cc(cc3c45)C(=O)O
Standard InChI: InChI=1S/C27H30BrNO2/c1-2-3-4-6-17-13-14-29-25(18-9-11-20(28)12-10-18)22-8-5-7-21(22)24-16-19(27(30)31)15-23(17)26(24)29/h5,7,9-12,15-17,21-22,25H,2-4,6,8,13-14H2,1H3,(H,30,31)
Stored Murcko scaffold: c1ccc(cc1)C2N3c4c(cccc4C5C=CCC52)CCC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.89; 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 · 1970899