Molecule card · MolClass #17167

1981937

1981937: 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: 17167
InChIKey: XFCWMUFGAQYFEK-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C7=C(C1)c3c(ccc2ccccc23)NC7(c6cn(Cc4ccc(c(c4)Cl)Cl)nc6(c5ccccc5)))
Standard InChI: InChI=1S/C35H29Cl2N3O/c1-35(2)17-25-31-24-11-7-6-8-22(24)13-15-29(31)38-34(32(25)30(41)18-35)26-20-40(19-21-12-14-27(36)28(37)16-21)39-33(26)23-9-4-3-5-10-23/h3-16,20,34,38H,17-19H2,1-2H3
Stored Murcko scaffold: n1c(-c2ccccc2)c(cn1Cc3ccccc3)C4Nc5ccc6ccccc6c5C7=C4[CH]CCC7

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.158; 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 · 1981937