Molecule card · MolClass #17580

1921650

1921650: 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: 17580
InChIKey: LSMJALFJLMQPRB-DPIBHUQISA-N
Canonical SMILES: CC5(C)(CC=C(c4ccc(C=C3CCCC(=Cc2ccc(C1=CC(C)(C)NC(C)(C)C1)s2)C3(=O))s4)C(C)(C)N5)
Standard InChI: InChI=1S/C34H44N2OS2/c1-31(2)17-16-27(34(7,8)36-31)29-15-13-26(39-29)19-23-11-9-10-22(30(23)37)18-25-12-14-28(38-25)24-20-32(3,4)35-33(5,6)21-24/h12-16,18-20,35-36H,9-11,17,21H2,1-8H3/b22-18+,23-19+
Stored Murcko scaffold: s1c(ccc1C2=CCCNC2)C=C3[CH]C(=Cc4sc(cc4)C5=CCNCC5)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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.859 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.693; 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 · 1921650