Molecule card · MolClass #13815

3132147

3132147: 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: 13815
InChIKey: IWIZMRVPDAFHDC-RUMWWMSVSA-N
Canonical SMILES: CCc3cc4CN(CCC(C)=NOC(C)CN2CCCc1nc(C)c(C)cc12)CCc4(nc3(CC))
Standard InChI: InChI=1S/C29H43N5O/c1-7-24-17-25-19-33(15-12-27(25)31-26(24)8-2)14-11-21(4)32-35-22(5)18-34-13-9-10-28-29(34)16-20(3)23(6)30-28/h16-17,22H,7-15,18-19H2,1-6H3/b32-21+
Stored Murcko scaffold: N(OCCN1c2cccnc2CCC1)=CCCN3Cc4cccnc4CC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.686 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.54; 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 · 3132147